tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate

C21H24N4O4 — CID 118076962

IUPACtert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2NC1=O
InChIInChI=1S/C21H24N4O4/c1-21(2,3)29-20(28)24-16-13-25(18(26)11-14-7-6-10-22-12-14)17-9-5-4-8-15(17)23-19(16)27/h4-10,12,16H,11,13H2,1-3H3,(H,23,27)(H,24,28)/t16-/m0/s1
InChIKeyLUDYPLXSIOTRNP-INIZCTEOSA-N
MW396.45 g/mol
LogP2.50
Rot. Bonds3

About tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate

tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 118076962) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
PubChem CID118076962
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nametert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2NC1=O
InChIInChI=1S/C21H24N4O4/c1-21(2,3)29-20(28)24-16-13-25(18(26)11-14-7-6-10-22-12-14)17-9-5-4-8-15(17)23-19(16)27/h4-10,12,16H,11,13H2,1-3H3,(H,23,27)(H,24,28)/t16-/m0/s1
InChIKeyLUDYPLXSIOTRNP-INIZCTEOSA-N
XLogP2.50
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 21201916
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
CID 21201838
(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 122531444
(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride
CID 122531443
tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 59773526
tert-butyl N-(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-3-yl)carbamate
CID 59649653
tert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 21201582
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118076939
tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate
CID 146158051
3-methyl-5-(pyridine-3-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 43837352
(3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid
CID 90917131

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate (CID 118076962) is tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2NC1=O.
What is the InChIKey of tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is LUDYPLXSIOTRNP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-21(2,3)29-20(28)24-16-13-25(18(26)11-14-7-6-10-22-12-14)17-9-5-4-8-15(17)23-19(16)27/h4-10,12,16H,11,13H2,1-3H3,(H,23,27)(H,24,28)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 396.45 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 118076962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).