7-[2-(4-fluoro-5-methoxy-2-prop-1-enylphenyl)-3-pyridinyl]-3,4-dimethyl-3,4-dihydro-1-benzazepin-5-imine

C27H26FN3O — CID 123323280

About 7-[2-(4-fluoro-5-methoxy-2-prop-1-enylphenyl)-3-pyridinyl]-3,4-dimethyl-3,4-dihydro-1-benzazepin-5-imine

7-[2-(4-fluoro-5-methoxy-2-prop-1-enylphenyl)-3-pyridinyl]-3,4-dimethyl-3,4-dihydro-1-benzazepin-5-imine (PubChem CID 123323280) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is 7-[2-(4-fluoro-5-methoxy-2-prop-1-enylphenyl)-3-pyridinyl]-3,4-dimethyl-3,4-dihydro-1-benzazepin-5-imine.

Molecular Properties

• Compound Name: 7-[2-(4-fluoro-5-methoxy-2-prop-1-enylphenyl)-3-pyridinyl]-3,4-dimethyl-3,4-dihydro-1-benzazepin-5-imine
• PubChem CID: 123323280
• Molecular Formula: C27H26FN3O
• Molecular Weight: 427.52 g/mol
• Exact Mass: 427.21
• IUPAC Name: 7-[2-(4-fluoro-5-methoxy-2-prop-1-enylphenyl)-3-pyridinyl]-3,4-dimethyl-3,4-dihydro-1-benzazepin-5-imine
• SMILES: [H]/N=C1/c2cc(-c3cccnc3-c3cc(OC)c(F)cc3C=CC)ccc2N=CC(C)C1C
• InChI: InChI=1S/C27H26FN3O/c1-5-7-18-13-23(28)25(32-4)14-21(18)27-20(8-6-11-30-27)19-9-10-24-22(12-19)26(29)17(3)16(2)15-31-24/h5-17,29H,1-4H3/b7-5?,29-26+
• InChIKey: MKRMWIIJQIVEEW-YQFLWRBYSA-N
• XLogP: 6.95
• TPSA: 58.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.52
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluoro-5-methoxy-2-prop-1-enylphenyl)-3-pyridinyl]-3,4-dimethyl-3,4-dihydro-1-benzazepin-5-imine?

The IUPAC name of 7-[2-(4-fluoro-5-methoxy-2-prop-1-enylphenyl)-3-pyridinyl]-3,4-dimethyl-3,4-dihydro-1-benzazepin-5-imine (CID 123323280) is 7-[2-(4-fluoro-5-methoxy-2-prop-1-enylphenyl)-3-pyridinyl]-3,4-dimethyl-3,4-dihydro-1-benzazepin-5-imine.

What is the SMILES notation for 7-[2-(4-fluoro-5-methoxy-2-prop-1-enylphenyl)-3-pyridinyl]-3,4-dimethyl-3,4-dihydro-1-benzazepin-5-imine?

The canonical SMILES for 7-[2-(4-fluoro-5-methoxy-2-prop-1-enylphenyl)-3-pyridinyl]-3,4-dimethyl-3,4-dihydro-1-benzazepin-5-imine is [H]/N=C1/c2cc(-c3cccnc3-c3cc(OC)c(F)cc3C=CC)ccc2N=CC(C)C1C.

What is the InChIKey of 7-[2-(4-fluoro-5-methoxy-2-prop-1-enylphenyl)-3-pyridinyl]-3,4-dimethyl-3,4-dihydro-1-benzazepin-5-imine?

The InChIKey is MKRMWIIJQIVEEW-YQFLWRBYSA-N. The full InChI is InChI=1S/C27H26FN3O/c1-5-7-18-13-23(28)25(32-4)14-21(18)27-20(8-6-11-30-27)19-9-10-24-22(12-19)26(29)17(3)16(2)15-31-24/h5-17,29H,1-4H3/b7-5?,29-26+.

What are the key properties of 7-[2-(4-fluoro-5-methoxy-2-prop-1-enylphenyl)-3-pyridinyl]-3,4-dimethyl-3,4-dihydro-1-benzazepin-5-imine?

7-[2-(4-fluoro-5-methoxy-2-prop-1-enylphenyl)-3-pyridinyl]-3,4-dimethyl-3,4-dihydro-1-benzazepin-5-imine has a molecular weight of 427.52 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(4-fluoro-5-methoxy-2-prop-1-enylphenyl)-3-pyridinyl]-3,4-dimethyl-3,4-dihydro-1-benzazepin-5-imine is sourced from PubChem (CID 123323280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).