4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine

C27H29FN2 — CID 21362639

About 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine

4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine (PubChem CID 21362639) has the molecular formula C27H29FN2 and a molecular weight of 400.54 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine
• PubChem CID: 21362639
• Molecular Formula: C27H29FN2
• Molecular Weight: 400.54 g/mol
• Exact Mass: 400.23
• IUPAC Name: 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine
• SMILES: CC(C)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCNc1ccccc1-2
• InChI: InChI=1S/C27H29FN2/c1-17(2)9-14-22-25(19-10-12-20(28)13-11-19)23-15-16-29-24-8-6-5-7-21(24)27(23)30-26(22)18(3)4/h5-14,17-18,29H,15-16H2,1-4H3/b14-9+
• InChIKey: AZVBWHKCHLOQNP-NTEUORMPSA-N
• XLogP: 7.32
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.54
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine?

The IUPAC name of 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine (CID 21362639) is 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine.

What is the SMILES notation for 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine?

The canonical SMILES for 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine is CC(C)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCNc1ccccc1-2.

What is the InChIKey of 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine?

The InChIKey is AZVBWHKCHLOQNP-NTEUORMPSA-N. The full InChI is InChI=1S/C27H29FN2/c1-17(2)9-14-22-25(19-10-12-20(28)13-11-19)23-15-16-29-24-8-6-5-7-21(24)27(23)30-26(22)18(3)4/h5-14,17-18,29H,15-16H2,1-4H3/b14-9+.

What are the key properties of 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine?

4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine has a molecular weight of 400.54 g/mol, XLogP of 7.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine is sourced from PubChem (CID 21362639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).