tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate

C20H21N3O3 — CID 67658000

IUPACtert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(N)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C20H21N3O3/c1-20(2,3)26-19(25)23-15-12-8-7-11-14(15)16(22-17(21)18(23)24)13-9-5-4-6-10-13/h4-12,17H,21H2,1-3H3
InChIKeyRGCAYGVVCOLCAN-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.09
Rot. Bonds1

About tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate

tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate (PubChem CID 67658000) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate
PubChem CID67658000
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nametert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(N)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C20H21N3O3/c1-20(2,3)26-19(25)23-15-12-8-7-11-14(15)16(22-17(21)18(23)24)13-9-5-4-6-10-13/h4-12,17H,21H2,1-3H3
InChIKeyRGCAYGVVCOLCAN-UHFFFAOYSA-N
XLogP3.09
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane
CID 143109459
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 22135256
3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
CID 90082698
tert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate
CID 71739998
tert-butyl N-[(3R)-3-amino-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]-N-[2-(dimethylamino)ethyl]carbamate
CID 57073769
3-amino-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one
CID 10084267
(2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide;(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
CID 158907466
tert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate
CID 162560922
ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 139206037
3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one
CID 22472904
tert-butyl (3Z)-3-(4-ethoxy-4-oxobutan-2-ylidene)-2-oxoindole-1-carboxylate
CID 134851054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate (CID 67658000) is tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(N)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate?
The InChIKey is RGCAYGVVCOLCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-20(2,3)26-19(25)23-15-12-8-7-11-14(15)16(22-17(21)18(23)24)13-9-5-4-6-10-13/h4-12,17H,21H2,1-3H3.
What are the key properties of tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate?
tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate is sourced from PubChem (CID 67658000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).