(7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid

C11H11FN2O4 — CID 90345137

IUPAC(7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid
SMILESCN1C(=O)C(NC(=O)O)COc2ccc(F)cc21
InChIInChI=1S/C11H11FN2O4/c1-14-8-4-6(12)2-3-9(8)18-5-7(10(14)15)13-11(16)17/h2-4,7,13H,5H2,1H3,(H,16,17)
InChIKeyVGKQVDZNRDFRDY-UHFFFAOYSA-N
MW254.22 g/mol
LogP0.82
Rot. Bonds1

About (7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid

(7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid (PubChem CID 90345137) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is (7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid.

Molecular Properties

Compound Name(7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid
PubChem CID90345137
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name(7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid
SMILESCN1C(=O)C(NC(=O)O)COc2ccc(F)cc21
InChIInChI=1S/C11H11FN2O4/c1-14-8-4-6(12)2-3-9(8)18-5-7(10(14)15)13-11(16)17/h2-4,7,13H,5H2,1H3,(H,16,17)
InChIKeyVGKQVDZNRDFRDY-UHFFFAOYSA-N
XLogP0.82
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 118557312
N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 158200139
tert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 143244039
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
CID 10295435
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)propanamide
CID 10202061
N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide
CID 176882714
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463
1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea
CID 156648166
cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide
CID 155164365
N-[(3S)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxybenzamide
CID 175532309
3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclobutane-1-carboxamide
CID 130299307
tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516360

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid?
The IUPAC name of (7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid (CID 90345137) is (7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid.
What is the SMILES notation for (7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid?
The canonical SMILES for (7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid is CN1C(=O)C(NC(=O)O)COc2ccc(F)cc21.
What is the InChIKey of (7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid?
The InChIKey is VGKQVDZNRDFRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4/c1-14-8-4-6(12)2-3-9(8)18-5-7(10(14)15)13-11(16)17/h2-4,7,13H,5H2,1H3,(H,16,17).
What are the key properties of (7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid?
(7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid has a molecular weight of 254.22 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid is sourced from PubChem (CID 90345137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).