(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid

C16H12FN3O3 — CID 122636408

IUPAC(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid
SMILESO=C(O)NC1N=C(c2ccccc2)c2cccc(F)c2NC1=O
InChIInChI=1S/C16H12FN3O3/c17-11-8-4-7-10-12(9-5-2-1-3-6-9)18-14(20-16(22)23)15(21)19-13(10)11/h1-8,14,20H,(H,19,21)(H,22,23)
InChIKeyOHBQNWCWOSPWCI-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.21
Rot. Bonds2

About (9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid

(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid (PubChem CID 122636408) has the molecular formula C16H12FN3O3 and a molecular weight of 313.29 g/mol. Its IUPAC name is (9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid.

Molecular Properties

Compound Name(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid
PubChem CID122636408
Molecular FormulaC16H12FN3O3
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC Name(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid
SMILESO=C(O)NC1N=C(c2ccccc2)c2cccc(F)c2NC1=O
InChIInChI=1S/C16H12FN3O3/c17-11-8-4-7-10-12(9-5-2-1-3-6-9)18-14(20-16(22)23)15(21)19-13(10)11/h1-8,14,20H,(H,19,21)(H,22,23)
InChIKeyOHBQNWCWOSPWCI-UHFFFAOYSA-N
XLogP2.21
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid
CID 122636402
N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide
CID 155136240
(3R)-3-amino-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 118704781
N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
CID 140687713
(2S)-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6-(2-fluorophenyl)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-7-carboxamide
CID 167529127
N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 175869919
2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
CID 90083173
2-(cyclopropylmethyl)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 90082955
(2R,3S)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 118306176
N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(2-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 169034151
(5S)-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 167529292
2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid
CID 90083436

Frequently Asked Questions

What is the IUPAC name of (9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid?
The IUPAC name of (9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid (CID 122636408) is (9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid.
What is the SMILES notation for (9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid?
The canonical SMILES for (9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid is O=C(O)NC1N=C(c2ccccc2)c2cccc(F)c2NC1=O.
What is the InChIKey of (9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid?
The InChIKey is OHBQNWCWOSPWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3/c17-11-8-4-7-10-12(9-5-2-1-3-6-9)18-14(20-16(22)23)15(21)19-13(10)11/h1-8,14,20H,(H,19,21)(H,22,23).
What are the key properties of (9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid?
(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid has a molecular weight of 313.29 g/mol, XLogP of 2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid is sourced from PubChem (CID 122636408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).