tert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate

C15H20ClN3O3 — CID 140573042

IUPACtert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate
SMILESCN1C(=O)[C@H](NC(=O)OC(C)(C)C)CNc2cc(Cl)ccc21
InChIInChI=1S/C15H20ClN3O3/c1-15(2,3)22-14(21)18-11-8-17-10-7-9(16)5-6-12(10)19(4)13(11)20/h5-7,11,17H,8H2,1-4H3,(H,18,21)/t11-/m1/s1
InChIKeyDCQUXJROSHORDK-LLVKDONJSA-N
MW325.80 g/mol
LogP2.62
Rot. Bonds1

About tert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate

tert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 140573042) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate
PubChem CID140573042
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Nametert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate
SMILESCN1C(=O)[C@H](NC(=O)OC(C)(C)C)CNc2cc(Cl)ccc21
InChIInChI=1S/C15H20ClN3O3/c1-15(2,3)22-14(21)18-11-8-17-10-7-9(16)5-6-12(10)19(4)13(11)20/h5-7,11,17H,8H2,1-4H3,(H,18,21)/t11-/m1/s1
InChIKeyDCQUXJROSHORDK-LLVKDONJSA-N
XLogP2.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-(7-chloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)carbamate
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tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
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tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 59362122
tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
CID 76575997
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408
tert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 143244039
tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
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tert-butyl N-[(3R)-5,7-dichloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 178034102
tert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516234
(3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
CID 167613822
tert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate
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tert-butyl N-(6-chloro-7-methyl-2,3-dihydro-1H-indol-3-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate (CID 140573042) is tert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate is CN1C(=O)[C@H](NC(=O)OC(C)(C)C)CNc2cc(Cl)ccc21.
What is the InChIKey of tert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is DCQUXJROSHORDK-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-15(2,3)22-14(21)18-11-8-17-10-7-9(16)5-6-12(10)19(4)13(11)20/h5-7,11,17H,8H2,1-4H3,(H,18,21)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate?
tert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 325.80 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-7-chloro-1-methyl-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 140573042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).