1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride

C26H30ClFN2O2 — CID 68584199

About 1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride

1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride (PubChem CID 68584199) has the molecular formula C26H30ClFN2O2 and a molecular weight of 456.99 g/mol. Its IUPAC name is 1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride
• PubChem CID: 68584199
• Molecular Formula: C26H30ClFN2O2
• Molecular Weight: 456.99 g/mol
• Exact Mass: 456.20
• IUPAC Name: 1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride
• SMILES: Cl.O=C1CCC(=O)N(CCCCN2C[C@H]3C[C@H](c4ccc(F)cc4)[C@H]3C2)c2ccccc21
• InChI: InChI=1S/C26H29FN2O2.ClH/c27-20-9-7-18(8-10-20)22-15-19-16-28(17-23(19)22)13-3-4-14-29-24-6-2-1-5-21(24)25(30)11-12-26(29)31;/h1-2,5-10,19,22-23H,3-4,11-17H2;1H/t19-,22-,23+;/m1./s1
• InChIKey: UZGHUQINXOAMRP-HMOHHHOXSA-N
• XLogP: 5.07
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.99
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride?

The IUPAC name of 1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride (CID 68584199) is 1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride.

What is the SMILES notation for 1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride?

The canonical SMILES for 1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride is Cl.O=C1CCC(=O)N(CCCCN2C[C@H]3C[C@H](c4ccc(F)cc4)[C@H]3C2)c2ccccc21.

What is the InChIKey of 1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride?

The InChIKey is UZGHUQINXOAMRP-HMOHHHOXSA-N. The full InChI is InChI=1S/C26H29FN2O2.ClH/c27-20-9-7-18(8-10-20)22-15-19-16-28(17-23(19)22)13-3-4-14-29-24-6-2-1-5-21(24)25(30)11-12-26(29)31;/h1-2,5-10,19,22-23H,3-4,11-17H2;1H/t19-,22-,23+;/m1./s1.

What are the key properties of 1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride?

1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride has a molecular weight of 456.99 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride is sourced from PubChem (CID 68584199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).