benzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate

C23H18FN3O3 — CID 69033759

IUPACbenzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate
SMILESNN1C(=O)C(C(=O)OCc2ccccc2)N=C(c2cccc(F)c2)c2ccccc21
InChIInChI=1S/C23H18FN3O3/c24-17-10-6-9-16(13-17)20-18-11-4-5-12-19(18)27(25)22(28)21(26-20)23(29)30-14-15-7-2-1-3-8-15/h1-13,21H,14,25H2
InChIKeyFVGHOOSZMIYFSH-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.00
Rot. Bonds4

About benzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate

benzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate (PubChem CID 69033759) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is benzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate
PubChem CID69033759
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Namebenzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate
SMILESNN1C(=O)C(C(=O)OCc2ccccc2)N=C(c2cccc(F)c2)c2ccccc21
InChIInChI=1S/C23H18FN3O3/c24-17-10-6-9-16(13-17)20-18-11-4-5-12-19(18)27(25)22(28)21(26-20)23(29)30-14-15-7-2-1-3-8-15/h1-13,21H,14,25H2
InChIKeyFVGHOOSZMIYFSH-UHFFFAOYSA-N
XLogP3.00
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate
CID 10597782
benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate
CID 67799000
benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 57396194
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373
2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 19081355
5-(3-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine
CID 174416816
(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984504
(4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52934122
benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 10323557
benzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate
CID 139670985
[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 139269826

Frequently Asked Questions

What is the IUPAC name of benzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate?
The IUPAC name of benzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate (CID 69033759) is benzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate.
What is the SMILES notation for benzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate?
The canonical SMILES for benzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate is NN1C(=O)C(C(=O)OCc2ccccc2)N=C(c2cccc(F)c2)c2ccccc21.
What is the InChIKey of benzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate?
The InChIKey is FVGHOOSZMIYFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3/c24-17-10-6-9-16(13-17)20-18-11-4-5-12-19(18)27(25)22(28)21(26-20)23(29)30-14-15-7-2-1-3-8-15/h1-13,21H,14,25H2.
What are the key properties of benzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate?
benzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate has a molecular weight of 403.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate is sourced from PubChem (CID 69033759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).