(3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid

C15H17F2N3O5 — CID 90917131

IUPAC(3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)O)c2cc(F)c(F)cc2NC1=O
InChIInChI=1S/C15H17F2N3O5/c1-15(2,3)25-13(22)19-10-6-20(14(23)24)11-5-8(17)7(16)4-9(11)18-12(10)21/h4-5,10H,6H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t10-/m0/s1
InChIKeySLIFOFWQWGBRJJ-JTQLQIEISA-N
MW357.31 g/mol
LogP2.29
Rot. Bonds1

About (3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid

(3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid (PubChem CID 90917131) has the molecular formula C15H17F2N3O5 and a molecular weight of 357.31 g/mol. Its IUPAC name is (3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid.

Molecular Properties

Compound Name(3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid
PubChem CID90917131
Molecular FormulaC15H17F2N3O5
Molecular Weight357.31 g/mol
Exact Mass357.11
IUPAC Name(3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)O)c2cc(F)c(F)cc2NC1=O
InChIInChI=1S/C15H17F2N3O5/c1-15(2,3)25-13(22)19-10-6-20(14(23)24)11-5-8(17)7(16)4-9(11)18-12(10)21/h4-5,10H,6H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t10-/m0/s1
InChIKeySLIFOFWQWGBRJJ-JTQLQIEISA-N
XLogP2.29
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
CID 21201838
tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 59773526
tert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate
CID 21201734
tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 21201916
tert-butyl N-(7-chloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)carbamate
CID 54520306
tert-butyl N-(6-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamate
CID 155190208
tert-butyl N-(9-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)carbamate
CID 67076732
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-[(3R)-5,7-dichloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 178034102
tert-butyl N-[(3R)-7-cyano-8-fluoro-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate
CID 169274367
tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 59362122
tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 130950969

Frequently Asked Questions

What is the IUPAC name of (3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid?
The IUPAC name of (3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid (CID 90917131) is (3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid.
What is the SMILES notation for (3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid?
The canonical SMILES for (3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CN(C(=O)O)c2cc(F)c(F)cc2NC1=O.
What is the InChIKey of (3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid?
The InChIKey is SLIFOFWQWGBRJJ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17F2N3O5/c1-15(2,3)25-13(22)19-10-6-20(14(23)24)11-5-8(17)7(16)4-9(11)18-12(10)21/h4-5,10H,6H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t10-/m0/s1.
What are the key properties of (3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid?
(3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid has a molecular weight of 357.31 g/mol, XLogP of 2.29, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 90917131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).