N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide

About N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide

N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide (PubChem CID 139769525) has the molecular formula C42H42F2N4O3 and a molecular weight of 688.82 g/mol. Its IUPAC name is N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide.

Molecular Properties

Compound Name	N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
PubChem CID	139769525
Molecular Formula	C42H42F2N4O3
Molecular Weight	688.82 g/mol
Exact Mass	688.32
IUPAC Name	N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
SMILES	O=C(Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1)c1ccccc1-c1ccccc1
InChI	InChI=1S/C42H42F2N4O3/c43-42(44)23-28-48(38-16-8-7-15-36(38)37(42)29-39(49)47-26-21-33(22-27-47)46-24-9-2-10-25-46)41(51)31-17-19-32(20-18-31)45-40(50)35-14-6-5-13-34(35)30-11-3-1-4-12-30/h1,3-8,11-20,29,33H,2,9-10,21-28H2,(H,45,50)/b37-29-
InChIKey	FYBXWAIKCIVQEW-GPFIVKHLSA-N
XLogP	8.15
TPSA	72.96 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.82
LogP ≤ 5	8.15
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)-4,4-difluoro-5-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide?

The IUPAC name of N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide (CID 139769525) is N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide.

What is the SMILES notation for N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide?

The canonical SMILES for N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide is O=C(Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1)c1ccccc1-c1ccccc1.

What is the InChIKey of N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide?

The InChIKey is FYBXWAIKCIVQEW-GPFIVKHLSA-N. The full InChI is InChI=1S/C42H42F2N4O3/c43-42(44)23-28-48(38-16-8-7-15-36(38)37(42)29-39(49)47-26-21-33(22-27-47)46-24-9-2-10-25-46)41(51)31-17-19-32(20-18-31)45-40(50)35-14-6-5-13-34(35)30-11-3-1-4-12-30/h1,3-8,11-20,29,33H,2,9-10,21-28H2,(H,45,50)/b37-29-.

What are the key properties of N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide?

N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide has a molecular weight of 688.82 g/mol, XLogP of 8.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide is sourced from PubChem (CID 139769525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).