7-[1-(3-chloro-4-fluorophenyl)nona-2,4-dien-2-yl]-5-[(6-methyl-3-pyridinyl)oxy]-3H-1-benzazepine

C31H30ClFN2O — CID 123678293

About 7-[1-(3-chloro-4-fluorophenyl)nona-2,4-dien-2-yl]-5-[(6-methyl-3-pyridinyl)oxy]-3H-1-benzazepine

7-[1-(3-chloro-4-fluorophenyl)nona-2,4-dien-2-yl]-5-[(6-methyl-3-pyridinyl)oxy]-3H-1-benzazepine (PubChem CID 123678293) has the molecular formula C31H30ClFN2O and a molecular weight of 501.05 g/mol. Its IUPAC name is 7-[1-(3-chloro-4-fluorophenyl)nona-2,4-dien-2-yl]-5-[(6-methyl-3-pyridinyl)oxy]-3H-1-benzazepine.

Molecular Properties

• Compound Name: 7-[1-(3-chloro-4-fluorophenyl)nona-2,4-dien-2-yl]-5-[(6-methyl-3-pyridinyl)oxy]-3H-1-benzazepine
• PubChem CID: 123678293
• Molecular Formula: C31H30ClFN2O
• Molecular Weight: 501.05 g/mol
• Exact Mass: 500.20
• IUPAC Name: 7-[1-(3-chloro-4-fluorophenyl)nona-2,4-dien-2-yl]-5-[(6-methyl-3-pyridinyl)oxy]-3H-1-benzazepine
• SMILES: CCCCC=CC=C(Cc1ccc(F)c(Cl)c1)c1ccc2c(c1)C(Oc1ccc(C)nc1)=CCC=N2
• InChI: InChI=1S/C31H30ClFN2O/c1-3-4-5-6-7-9-24(18-23-12-15-29(33)28(32)19-23)25-13-16-30-27(20-25)31(10-8-17-34-30)36-26-14-11-22(2)35-21-26/h6-7,9-17,19-21H,3-5,8,18H2,1-2H3
• InChIKey: ZWIHGZHQWCLEBD-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 34.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.05
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[1-(3-chloro-4-fluorophenyl)nona-2,4-dien-2-yl]-5-[(6-methyl-3-pyridinyl)oxy]-3H-1-benzazepine?

The IUPAC name of 7-[1-(3-chloro-4-fluorophenyl)nona-2,4-dien-2-yl]-5-[(6-methyl-3-pyridinyl)oxy]-3H-1-benzazepine (CID 123678293) is 7-[1-(3-chloro-4-fluorophenyl)nona-2,4-dien-2-yl]-5-[(6-methyl-3-pyridinyl)oxy]-3H-1-benzazepine.

What is the SMILES notation for 7-[1-(3-chloro-4-fluorophenyl)nona-2,4-dien-2-yl]-5-[(6-methyl-3-pyridinyl)oxy]-3H-1-benzazepine?

The canonical SMILES for 7-[1-(3-chloro-4-fluorophenyl)nona-2,4-dien-2-yl]-5-[(6-methyl-3-pyridinyl)oxy]-3H-1-benzazepine is CCCCC=CC=C(Cc1ccc(F)c(Cl)c1)c1ccc2c(c1)C(Oc1ccc(C)nc1)=CCC=N2.

What is the InChIKey of 7-[1-(3-chloro-4-fluorophenyl)nona-2,4-dien-2-yl]-5-[(6-methyl-3-pyridinyl)oxy]-3H-1-benzazepine?

The InChIKey is ZWIHGZHQWCLEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN2O/c1-3-4-5-6-7-9-24(18-23-12-15-29(33)28(32)19-23)25-13-16-30-27(20-25)31(10-8-17-34-30)36-26-14-11-22(2)35-21-26/h6-7,9-17,19-21H,3-5,8,18H2,1-2H3.

What are the key properties of 7-[1-(3-chloro-4-fluorophenyl)nona-2,4-dien-2-yl]-5-[(6-methyl-3-pyridinyl)oxy]-3H-1-benzazepine?

7-[1-(3-chloro-4-fluorophenyl)nona-2,4-dien-2-yl]-5-[(6-methyl-3-pyridinyl)oxy]-3H-1-benzazepine has a molecular weight of 501.05 g/mol, XLogP of 9.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-(3-chloro-4-fluorophenyl)nona-2,4-dien-2-yl]-5-[(6-methyl-3-pyridinyl)oxy]-3H-1-benzazepine is sourced from PubChem (CID 123678293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).