N-[4-[4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-ethoxybenzamide

C29H27F2N3O4 — CID 67752748

IUPACN-[4-[4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)NC)c3ccccc32)cc1
InChIInChI=1S/C29H27F2N3O4/c1-3-38-25-11-7-5-9-22(25)27(36)33-20-14-12-19(13-15-20)28(37)34-17-16-29(30,31)23(18-26(35)32-2)21-8-4-6-10-24(21)34/h4-15,18H,3,16-17H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyYZQDRICAILQURU-UHFFFAOYSA-N
MW519.55 g/mol
LogP5.15
Rot. Bonds6

About N-[4-[4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-ethoxybenzamide

N-[4-[4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-ethoxybenzamide (PubChem CID 67752748) has the molecular formula C29H27F2N3O4 and a molecular weight of 519.55 g/mol. Its IUPAC name is N-[4-[4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-[4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-ethoxybenzamide
PubChem CID67752748
Molecular FormulaC29H27F2N3O4
Molecular Weight519.55 g/mol
Exact Mass519.20
IUPAC NameN-[4-[4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)NC)c3ccccc32)cc1
InChIInChI=1S/C29H27F2N3O4/c1-3-38-25-11-7-5-9-22(25)27(36)33-20-14-12-19(13-15-20)28(37)34-17-16-29(30,31)23(18-26(35)32-2)21-8-4-6-10-24(21)34/h4-15,18H,3,16-17H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyYZQDRICAILQURU-UHFFFAOYSA-N
XLogP5.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate
CID 10864260
N-[4-[(5Z)-4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
CID 10554715
2-[1-[4-[(2,3-dimethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67657906
2-[4,4-difluoro-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67659491
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
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)-5-(2-amino-2-oxoethylidene)-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-ethylimidazol-1-yl)benzamide
CID 11272890
N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
CID 67752566
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
N-[4-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride
CID 19706813
(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
N-[4-[5-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
CID 67752496

Frequently Asked Questions

What is the IUPAC name of N-[4-[4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-ethoxybenzamide?
The IUPAC name of N-[4-[4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-ethoxybenzamide (CID 67752748) is N-[4-[4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[4-[4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-ethoxybenzamide?
The canonical SMILES for N-[4-[4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)NC)c3ccccc32)cc1.
What is the InChIKey of N-[4-[4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-ethoxybenzamide?
The InChIKey is YZQDRICAILQURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O4/c1-3-38-25-11-7-5-9-22(25)27(36)33-20-14-12-19(13-15-20)28(37)34-17-16-29(30,31)23(18-26(35)32-2)21-8-4-6-10-24(21)34/h4-15,18H,3,16-17H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of N-[4-[4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-ethoxybenzamide?
N-[4-[4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-ethoxybenzamide has a molecular weight of 519.55 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-ethoxybenzamide is sourced from PubChem (CID 67752748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).