N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride

About N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride

N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride (PubChem CID 67752895) has the molecular formula C37H29ClF2N4O3 and a molecular weight of 651.11 g/mol. Its IUPAC name is N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride.

Molecular Properties

Compound Name	N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride
PubChem CID	67752895
Molecular Formula	C37H29ClF2N4O3
Molecular Weight	651.11 g/mol
Exact Mass	650.19
IUPAC Name	N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride
SMILES	Cl.O=C(Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3C=CC=NC=C3)c3ccccc32)cc1)c1ccccc1-c1ccccc1
InChI	InChI=1S/C37H28F2N4O3.ClH/c38-37(39)19-23-43(33-14-7-6-13-31(33)32(37)25-34(44)42-22-8-20-40-21-24-42)36(46)27-15-17-28(18-16-27)41-35(45)30-12-5-4-11-29(30)26-9-2-1-3-10-26;/h1-18,20-22,24-25H,19,23H2,(H,41,45);1H/b32-25-;
InChIKey	KFLJLSMRRWKFDW-KMHUKDJRSA-N
XLogP	7.99
TPSA	82.08 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.11
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride?

The IUPAC name of N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride (CID 67752895) is N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride.

What is the SMILES notation for N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride?

The canonical SMILES for N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride is Cl.O=C(Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3C=CC=NC=C3)c3ccccc32)cc1)c1ccccc1-c1ccccc1.

What is the InChIKey of N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride?

The InChIKey is KFLJLSMRRWKFDW-KMHUKDJRSA-N. The full InChI is InChI=1S/C37H28F2N4O3.ClH/c38-37(39)19-23-43(33-14-7-6-13-31(33)32(37)25-34(44)42-22-8-20-40-21-24-42)36(46)27-15-17-28(18-16-27)41-35(45)30-12-5-4-11-29(30)26-9-2-1-3-10-26;/h1-18,20-22,24-25H,19,23H2,(H,41,45);1H/b32-25-;.

What are the key properties of N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride?

N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride has a molecular weight of 651.11 g/mol, XLogP of 7.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5Z)-5-[2-(1,4-diazepin-1-yl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride is sourced from PubChem (CID 67752895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).