Basic information
- CAS
167825-84-5- Standard SMILES
O=C1N(Cc2ccc3[nH]ncc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1- InChIKey
QMCVFDPMIZPVDS-WZJLIZBTSA-N- Molecular formula
- C35H34N6O3
- Average molar mass
- 586.7 g/mol
- Monoisotopic mass
- 586.26923897
Names & identifiers
- Preferred name
- (5S,6S,4R,7R)-1,3-Bis((1H-indazol-5-yl)methyl)-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepin-2-one
- IUPAC
- (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
Names & synonyms
167825-84-5CHEMBL78671(5S,6S,4R,7R)-1,3-Bis((1H-indazol-5-yl)methyl)-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepin-2-one(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(1H-indazol-5-ylmethyl)-1,3-diazepan-2-oneIndazole, 1(5S,6S,4R,7R)-1,3-Bis[(1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepin-2-oneBDBM161DTXSID00168391(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(1H-indazol-5-yl)methyl]-1,3-diazepan-2-one
Database identifiers
- CAS
167825-84-5- PubChem CID
- 465481
- DTXSID
DTXSID00168391- ChEMBL
CHEMBL78671- Nikkaji
- J989.409H
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 871
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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