tert-butyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate

C20H21N3O3 — CID 5279411

IUPACtert-butyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C20H21N3O3/c1-20(2,3)26-19(25)23-17-18(24)21-15-12-8-7-11-14(15)16(22-17)13-9-5-4-6-10-13/h4-12,17H,1-3H3,(H,21,24)(H,23,25)
InChIKeyKVAQWLAARUGDFS-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.33
Rot. Bonds2

About tert-butyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate

tert-butyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate (PubChem CID 5279411) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is tert-butyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
PubChem CID5279411
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nametert-butyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C20H21N3O3/c1-20(2,3)26-19(25)23-17-18(24)21-15-12-8-7-11-14(15)16(22-17)13-9-5-4-6-10-13/h4-12,17H,1-3H3,(H,21,24)(H,23,25)
InChIKeyKVAQWLAARUGDFS-UHFFFAOYSA-N
XLogP3.33
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

L 365260
CID 5311201
1-(2-fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
CID 5279172
RO-05-2921
CID 76175
1-((R)-5-Cyclohexyl-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-m-tolyl-urea
CID 9953071
1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 613843
5-Phenyl-1-(piperidin-4-yl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 13336285
7-Acetamidonitrazepam
CID 96190
CID 104929
CID 104929
1-[(R)-1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 10322988
(E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide
CID 14208286
RSV604 racemate
CID 5279171
[125I]-Bdz2
CID 44572147

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate (CID 5279411) is tert-butyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate is CC(C)(C)OC(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of tert-butyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
The InChIKey is KVAQWLAARUGDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-20(2,3)26-19(25)23-17-18(24)21-15-12-8-7-11-14(15)16(22-17)13-9-5-4-6-10-13/h4-12,17H,1-3H3,(H,21,24)(H,23,25).
What are the key properties of tert-butyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
tert-butyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate has a molecular weight of 351.41 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate is sourced from PubChem (CID 5279411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).