2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid

C19H16F2N2O3 — CID 67752824

IUPAC2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
SMILESNc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)O)c3ccccc32)cc1
InChIInChI=1S/C19H16F2N2O3/c20-19(21)9-10-23(18(26)12-5-7-13(22)8-6-12)16-4-2-1-3-14(16)15(19)11-17(24)25/h1-8,11H,9-10,22H2,(H,24,25)
InChIKeyLEFTVMMEAYJHCS-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.42
Rot. Bonds2

About 2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid

2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (PubChem CID 67752824) has the molecular formula C19H16F2N2O3 and a molecular weight of 358.34 g/mol. Its IUPAC name is 2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.

Molecular Properties

Compound Name2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
PubChem CID67752824
Molecular FormulaC19H16F2N2O3
Molecular Weight358.34 g/mol
Exact Mass358.11
IUPAC Name2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
SMILESNc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)O)c3ccccc32)cc1
InChIInChI=1S/C19H16F2N2O3/c20-19(21)9-10-23(18(26)12-5-7-13(22)8-6-12)16-4-2-1-3-14(16)15(19)11-17(24)25/h1-8,11H,9-10,22H2,(H,24,25)
InChIKeyLEFTVMMEAYJHCS-UHFFFAOYSA-N
XLogP3.42
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate
CID 139674490
2-[4,4-difluoro-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67659491
(2Z)-2-[4,4-difluoro-1-[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67752841
2-[4,4-difluoro-1-[4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67658919
(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
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-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67752934
N-[4-[(5Z)-4,4-difluoro-5-[2-(methylamino)-2-oxoethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
CID 10554715
1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one
CID 19608125
(2Z)-2-[1-[4-butoxy-2-(trifluoromethyl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67220167
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
CID 67752896
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
The IUPAC name of 2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (CID 67752824) is 2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.
What is the SMILES notation for 2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
The canonical SMILES for 2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is Nc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)O)c3ccccc32)cc1.
What is the InChIKey of 2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
The InChIKey is LEFTVMMEAYJHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O3/c20-19(21)9-10-23(18(26)12-5-7-13(22)8-6-12)16-4-2-1-3-14(16)15(19)11-17(24)25/h1-8,11H,9-10,22H2,(H,24,25).
What are the key properties of 2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid has a molecular weight of 358.34 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is sourced from PubChem (CID 67752824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).