N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride

C35H34ClF2N3O2 — CID 19706813

About N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride

N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride (PubChem CID 19706813) has the molecular formula C35H34ClF2N3O2 and a molecular weight of 602.13 g/mol. Its IUPAC name is N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride
• PubChem CID: 19706813
• Molecular Formula: C35H34ClF2N3O2
• Molecular Weight: 602.13 g/mol
• Exact Mass: 601.23
• IUPAC Name: N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride
• SMILES: CN(C)CC/C=C1\c2ccccc2N(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CCC1(F)F.Cl
• InChI: InChI=1S/C35H33F2N3O2.ClH/c1-39(2)23-10-16-31-30-15-8-9-17-32(30)40(24-22-35(31,36)37)34(42)26-18-20-27(21-19-26)38-33(41)29-14-7-6-13-28(29)25-11-4-3-5-12-25;/h3-9,11-21H,10,22-24H2,1-2H3,(H,38,41);1H/b31-16+
• InChIKey: UGFIHMBEJBNUHP-IILCOTAFSA-N
• XLogP: 8.05
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.13
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride?

The IUPAC name of N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride (CID 19706813) is N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride.

What is the SMILES notation for N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride?

The canonical SMILES for N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride is CN(C)CC/C=C1\c2ccccc2N(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CCC1(F)F.Cl.

What is the InChIKey of N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride?

The InChIKey is UGFIHMBEJBNUHP-IILCOTAFSA-N. The full InChI is InChI=1S/C35H33F2N3O2.ClH/c1-39(2)23-10-16-31-30-15-8-9-17-32(30)40(24-22-35(31,36)37)34(42)26-18-20-27(21-19-26)38-33(41)29-14-7-6-13-28(29)25-11-4-3-5-12-25;/h3-9,11-21H,10,22-24H2,1-2H3,(H,38,41);1H/b31-16+;.

What are the key properties of N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride?

N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride has a molecular weight of 602.13 g/mol, XLogP of 8.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride is sourced from PubChem (CID 19706813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).