(2Z)-2-[4,4-difluoro-1-[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid

C25H21F2N3O4 — CID 67752841

IUPAC(2Z)-2-[4,4-difluoro-1-[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
SMILESCn1cccc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C25H21F2N3O4/c1-29-13-4-7-21(29)23(33)28-17-10-8-16(9-11-17)24(34)30-14-12-25(26,27)19(15-22(31)32)18-5-2-3-6-20(18)30/h2-11,13,15H,12,14H2,1H3,(H,28,33)(H,31,32)/b19-15-
InChIKeyYSYCJFMATJQQKY-CYVLTUHYSA-N
MW465.46 g/mol
LogP4.43
Rot. Bonds4

About (2Z)-2-[4,4-difluoro-1-[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid

(2Z)-2-[4,4-difluoro-1-[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (PubChem CID 67752841) has the molecular formula C25H21F2N3O4 and a molecular weight of 465.46 g/mol. Its IUPAC name is (2Z)-2-[4,4-difluoro-1-[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[4,4-difluoro-1-[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
PubChem CID67752841
Molecular FormulaC25H21F2N3O4
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name(2Z)-2-[4,4-difluoro-1-[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
SMILESCn1cccc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C25H21F2N3O4/c1-29-13-4-7-21(29)23(33)28-17-10-8-16(9-11-17)24(34)30-14-12-25(26,27)19(15-22(31)32)18-5-2-3-6-20(18)30/h2-11,13,15H,12,14H2,1H3,(H,28,33)(H,31,32)/b19-15-
InChIKeyYSYCJFMATJQQKY-CYVLTUHYSA-N
XLogP4.43
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.43
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

2-[4,4-difluoro-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67659491
2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67658919
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
2-[1-[4-[(2,3-dimethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67657906
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-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67752824
(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-[(5E)-5-[3-(dimethylamino)propylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride
CID 19706813
methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate
CID 10864260
N-[4-[4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-ethoxybenzamide
CID 67752748
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
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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4,4-difluoro-1-[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[4,4-difluoro-1-[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (CID 67752841) is (2Z)-2-[4,4-difluoro-1-[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[4,4-difluoro-1-[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[4,4-difluoro-1-[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is Cn1cccc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)O)c3ccccc32)cc1.
What is the InChIKey of (2Z)-2-[4,4-difluoro-1-[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
The InChIKey is YSYCJFMATJQQKY-CYVLTUHYSA-N. The full InChI is InChI=1S/C25H21F2N3O4/c1-29-13-4-7-21(29)23(33)28-17-10-8-16(9-11-17)24(34)30-14-12-25(26,27)19(15-22(31)32)18-5-2-3-6-20(18)30/h2-11,13,15H,12,14H2,1H3,(H,28,33)(H,31,32)/b19-15-.
What are the key properties of (2Z)-2-[4,4-difluoro-1-[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
(2Z)-2-[4,4-difluoro-1-[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid has a molecular weight of 465.46 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4,4-difluoro-1-[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is sourced from PubChem (CID 67752841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).