1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride

C27H34ClF2N3O — CID 22820728

IUPAC1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride
SMILESCl.O=C1CCCCCN1CCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C27H33F2N3O.ClH/c28-20-7-10-22(11-8-20)32-25-12-9-21(29)18-23(25)24-19-30(17-13-26(24)32)14-4-5-16-31-15-3-1-2-6-27(31)33;/h7-12,18,24,26H,1-6,13-17,19H2;1H/t24-,26+;/m0./s1
InChIKeyGVMNVDLZJFVXFV-ZFGDHOEWSA-N
MW490.04 g/mol
LogP5.88
Rot. Bonds6

About 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride

1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride (PubChem CID 22820728) has the molecular formula C27H34ClF2N3O and a molecular weight of 490.04 g/mol. Its IUPAC name is 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride
PubChem CID22820728
Molecular FormulaC27H34ClF2N3O
Molecular Weight490.04 g/mol
Exact Mass489.24
IUPAC Name1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride
SMILESCl.O=C1CCCCCN1CCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C27H33F2N3O.ClH/c28-20-7-10-22(11-8-20)32-25-12-9-21(29)18-23(25)24-19-30(17-13-26(24)32)14-4-5-16-31-15-3-1-2-6-27(31)33;/h7-12,18,24,26H,1-6,13-17,19H2;1H/t24-,26+;/m0./s1
InChIKeyGVMNVDLZJFVXFV-ZFGDHOEWSA-N
XLogP5.88
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.04
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride?
The IUPAC name of 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride (CID 22820728) is 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride.
What is the SMILES notation for 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride?
The canonical SMILES for 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride is Cl.O=C1CCCCCN1CCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1.
What is the InChIKey of 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride?
The InChIKey is GVMNVDLZJFVXFV-ZFGDHOEWSA-N. The full InChI is InChI=1S/C27H33F2N3O.ClH/c28-20-7-10-22(11-8-20)32-25-12-9-21(29)18-23(25)24-19-30(17-13-26(24)32)14-4-5-16-31-15-3-1-2-6-27(31)33;/h7-12,18,24,26H,1-6,13-17,19H2;1H/t24-,26+;/m0./s1.
What are the key properties of 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride?
1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride has a molecular weight of 490.04 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride is sourced from PubChem (CID 22820728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).