2-chloro-N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride

C33H34Cl2F2N4O3 — CID 67753089

IUPAC2-chloro-N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride
SMILESCN(C)C1CCN(C(=O)/C=C2/c3ccccc3N(C(=O)c3ccc(NC(=O)c4ccccc4Cl)cc3)CCC2(F)F)CC1.Cl
InChIInChI=1S/C33H33ClF2N4O3.ClH/c1-38(2)24-15-18-39(19-16-24)30(41)21-27-25-7-4-6-10-29(25)40(20-17-33(27,35)36)32(43)22-11-13-23(14-12-22)37-31(42)26-8-3-5-9-28(26)34;/h3-14,21,24H,15-20H2,1-2H3,(H,37,42);1H/b27-21-;
InChIKeyMLJARTLWIQJLJU-DJILMAANSA-N
MW643.56 g/mol
LogP6.64
Rot. Bonds5

About 2-chloro-N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride

2-chloro-N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride (PubChem CID 67753089) has the molecular formula C33H34Cl2F2N4O3 and a molecular weight of 643.56 g/mol. Its IUPAC name is 2-chloro-N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride
PubChem CID67753089
Molecular FormulaC33H34Cl2F2N4O3
Molecular Weight643.56 g/mol
Exact Mass642.20
IUPAC Name2-chloro-N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride
SMILESCN(C)C1CCN(C(=O)/C=C2/c3ccccc3N(C(=O)c3ccc(NC(=O)c4ccccc4Cl)cc3)CCC2(F)F)CC1.Cl
InChIInChI=1S/C33H33ClF2N4O3.ClH/c1-38(2)24-15-18-39(19-16-24)30(41)21-27-25-7-4-6-10-29(25)40(20-17-33(27,35)36)32(43)22-11-13-23(14-12-22)37-31(42)26-8-3-5-9-28(26)34;/h3-14,21,24H,15-20H2,1-2H3,(H,37,42);1H/b27-21-;
InChIKeyMLJARTLWIQJLJU-DJILMAANSA-N
XLogP6.64
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.56
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2,5-dimethylpyrrol-1-yl)benzamide
CID 67752653
N-[4-[5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-methoxybenzamide
CID 67752872
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
2-[4,4-difluoro-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67659491
N-[4-[(5Z)-4,4-difluoro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(3-methylphenyl)benzamide
CID 67753172
N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride
CID 19706813
2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67658919
N-[4-[(5Z)-4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
CID 10554715
2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67752934
methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate
CID 10864260
2-[1-[4-[(2,3-dimethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67657906
(2Z)-2-[4,4-difluoro-1-[4-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 19706884

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride?
The IUPAC name of 2-chloro-N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride (CID 67753089) is 2-chloro-N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride?
The canonical SMILES for 2-chloro-N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride is CN(C)C1CCN(C(=O)/C=C2/c3ccccc3N(C(=O)c3ccc(NC(=O)c4ccccc4Cl)cc3)CCC2(F)F)CC1.Cl.
What is the InChIKey of 2-chloro-N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride?
The InChIKey is MLJARTLWIQJLJU-DJILMAANSA-N. The full InChI is InChI=1S/C33H33ClF2N4O3.ClH/c1-38(2)24-15-18-39(19-16-24)30(41)21-27-25-7-4-6-10-29(25)40(20-17-33(27,35)36)32(43)22-11-13-23(14-12-22)37-31(42)26-8-3-5-9-28(26)34;/h3-14,21,24H,15-20H2,1-2H3,(H,37,42);1H/b27-21-;.
What are the key properties of 2-chloro-N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride?
2-chloro-N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride has a molecular weight of 643.56 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]benzamide;hydrochloride is sourced from PubChem (CID 67753089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).