2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid

C25H20FN3O5 — CID 19081355

IUPAC2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C25H20FN3O5/c26-19-12-6-4-10-17(19)22-18-11-5-7-13-20(18)29(14-21(30)31)24(32)23(27-22)28-25(33)34-15-16-8-2-1-3-9-16/h1-13,23H,14-15H2,(H,28,33)(H,30,31)
InChIKeyYFSBMKVLMSTABY-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.35
Rot. Bonds6

About 2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid

2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid (PubChem CID 19081355) has the molecular formula C25H20FN3O5 and a molecular weight of 461.45 g/mol. Its IUPAC name is 2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
PubChem CID19081355
Molecular FormulaC25H20FN3O5
Molecular Weight461.45 g/mol
Exact Mass461.14
IUPAC Name2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C25H20FN3O5/c26-19-12-6-4-10-17(19)22-18-11-5-7-13-20(18)29(14-21(30)31)24(32)23(27-22)28-25(33)34-15-16-8-2-1-3-9-16/h1-13,23H,14-15H2,(H,28,33)(H,30,31)
InChIKeyYFSBMKVLMSTABY-UHFFFAOYSA-N
XLogP3.35
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 10323557
benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 57396194
benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 22354571
2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 67688024
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373
2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 10741659
(2S)-2-amino-N-[(3S)-5-(2-fluorophenyl)-2-oxo-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
CID 57260324
ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate
CID 70126744
ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate
CID 70124394
1-(3-aminophenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea
CID 19081129
(4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
CID 15614777
benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 10009204

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid?
The IUPAC name of 2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid (CID 19081355) is 2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid?
The canonical SMILES for 2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid is O=C(O)CN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of 2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid?
The InChIKey is YFSBMKVLMSTABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O5/c26-19-12-6-4-10-17(19)22-18-11-5-7-13-20(18)29(14-21(30)31)24(32)23(27-22)28-25(33)34-15-16-8-2-1-3-9-16/h1-13,23H,14-15H2,(H,28,33)(H,30,31).
What are the key properties of 2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid?
2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid has a molecular weight of 461.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 19081355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).