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

C17H23N3O5 — CID 21201916

IUPACtert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
SMILESCOCC(=O)N1CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccccc21
InChIInChI=1S/C17H23N3O5/c1-17(2,3)25-16(23)19-12-9-20(14(21)10-24-4)13-8-6-5-7-11(13)18-15(12)22/h5-8,12H,9-10H2,1-4H3,(H,18,22)(H,19,23)
InChIKeyPRXCYGABVHTKTI-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.51
Rot. Bonds3

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

tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 21201916) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
PubChem CID21201916
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Nametert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
SMILESCOCC(=O)N1CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccccc21
InChIInChI=1S/C17H23N3O5/c1-17(2,3)25-16(23)19-12-9-20(14(21)10-24-4)13-8-6-5-7-11(13)18-15(12)22/h5-8,12H,9-10H2,1-4H3,(H,18,22)(H,19,23)
InChIKeyPRXCYGABVHTKTI-UHFFFAOYSA-N
XLogP1.51
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
CID 21201838
tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 59773526
tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 118076962
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
(3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid
CID 90917131
tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 11185493
tert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 118076917
tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-(4-methylbenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118077036
tert-butyl N-(6-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamate
CID 155190208
tert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate
CID 21201734

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate (CID 21201916) is tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate is COCC(=O)N1CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccccc21.
What is the InChIKey of tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is PRXCYGABVHTKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-17(2,3)25-16(23)19-12-9-20(14(21)10-24-4)13-8-6-5-7-11(13)18-15(12)22/h5-8,12H,9-10H2,1-4H3,(H,18,22)(H,19,23).
What are the key properties of tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 349.39 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 21201916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).