Butyrophenone, 4'-fluoro-4-(9-methoxy-1,4,5,6-tetrahydroazepino(4,5-b)indol-3(2H)-yl)-, cyclohexanesulfamate

HCID 32131

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Basic information

CAS: 23901-27-1
Standard SMILES: COc1ccc2[nH]c3c(c2c1)CC[NH+](CCCC(=O)c1ccc(F)cc1)CC3.O=S(=O)([O-])NC1CCCCC1
InChIKey: JIBMPRDHZSYKNI-UHFFFAOYSA-N
Molecular formula: C29H38FN3O5S
Average molar mass: 559.7 g/mol
Monoisotopic mass: 559.25162066

Names & identifiers

Preferred name: Butyrophenone, 4'-fluoro-4-(9-methoxy-1,4,5,6-tetrahydroazepino(4,5-b)indol-3(2H)-yl)-, cyclohexanesulfamate
IUPAC: N-cyclohexylsulfamate;1-(4-fluorophenyl)-4-(9-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-3-ium-3-yl)butan-1-one

Names & synonyms

23901-27-1Butyrophenone, 4'-fluoro-4-(9-methoxy-1,4,5,6-tetrahydroazepino(4,5-b)indol-3(2H)-yl)-, cyclohexanesulfamateDTXSID30178605RefChem:331428DTXCID501010963-[4-(4-Fluorophenyl)-4-oxobutyl]-9-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-3-ium cyclohexylsulfamate

Database identifiers

CAS: 23901-27-1
PubChem CID: 32131
DTXSID: DTXSID30178605

Properties

Computed structural properties

Topological polar surface area: 124 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 7
Heavy atoms: 39
Formal charge: 0
Complexity: 710

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