Basic information
- CAS
13450-70-9- Standard SMILES
CNCCCN1c2ccccc2NC(=O)c2ccccc21- InChIKey
XOMDALGJAOGYEC-UHFFFAOYSA-N- Molecular formula
- C17H19N3O
- Average molar mass
- 281.35 g/mol
- Monoisotopic mass
- 281.15281224
Overview
RN given refers to parent cpd; structure
Names & identifiers
- Preferred name
- CI 600
- IUPAC
- 11-[3-(methylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one
- English name
- 5,10-Dihydro-5-[3-(methylamino)propyl]-11H-dibenzo[b,e][1,4]diazepin-11-one
- Molecular formula
- C17H19N3O
- Molecular weight
- 281.35
Names & synonyms
CI 60013450-70-9CI-600DTXSID201587545,10-Dihydro-5-(3-(methylamino)propyl)-11H-dibenzo(b,e)(1,4)diazepin-11-one5,10-Dihydro-5-[3-(methylamino)propyl]-11H-dibenzo[b,e][1,4]diazepin-11-oneRefChem:126062DTXCID7081245Methylaminopropyldibenzodiazepinone11-[3-(methylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one11H-Dibenzo[b,e][1,4]diazepin-11-one, 5,10-dihydro-5-[3-(methylamino)propyl]-XOMDALGJAOGYEC-UHFFFAOYSA-N
Show more names
orb1697814SCHEMBL313957375-(3-(methylamino)propyl)-5H-dibenzo[b,e][1,4]diazepin-11(10H)-oneAKOS040751167T309135-[3-(Methylamino)propyl]-5,10-dihydro-11H-dibenzo[b,E][1,4]diazepin-11-one5-[3-(Methylamino)propyl]-5,10-dihydro-11H-dibenzo[b,E][1,4]diazepin-11-one #
Database identifiers
- CAS
13450-70-9- PubChem CID
- 45221
- DTXSID
DTXSID20158754
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 44.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 360
Physicochemical properties
- Boiling point
- 391.4 · 391.4±31.0 °C(Predicted)
- Density
- 1.139 · 1.139±0.06 g/cm3(Predicted)
- pka
- 12.62 · 12.62±0.20(Predicted)
Chemistry & industry
Suppliers3 total
BOC Sciences16314854226; +8616314854226 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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