(4R)-4-methyl-N-[(1R)-1-(1,3-oxazol-5-yl)propyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide

C17H20N4O3 — CID 127048317

IUPAC(4R)-4-methyl-N-[(1R)-1-(1,3-oxazol-5-yl)propyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
SMILESCC[C@@H](NC(=O)c1cccc2c1N[C@H](C)CC(=O)N2)c1cnco1
InChIInChI=1S/C17H20N4O3/c1-3-12(14-8-18-9-24-14)21-17(23)11-5-4-6-13-16(11)19-10(2)7-15(22)20-13/h4-6,8-10,12,19H,3,7H2,1-2H3,(H,20,22)(H,21,23)/t10-,12-/m1/s1
InChIKeyALHJMMFOEMZRDZ-ZYHUDNBSSA-N
MW328.37 g/mol
LogP2.70
Rot. Bonds4

About (4R)-4-methyl-N-[(1R)-1-(1,3-oxazol-5-yl)propyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide

(4R)-4-methyl-N-[(1R)-1-(1,3-oxazol-5-yl)propyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide (PubChem CID 127048317) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (4R)-4-methyl-N-[(1R)-1-(1,3-oxazol-5-yl)propyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide.

Molecular Properties

Compound Name(4R)-4-methyl-N-[(1R)-1-(1,3-oxazol-5-yl)propyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
PubChem CID127048317
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(4R)-4-methyl-N-[(1R)-1-(1,3-oxazol-5-yl)propyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
SMILESCC[C@@H](NC(=O)c1cccc2c1N[C@H](C)CC(=O)N2)c1cnco1
InChIInChI=1S/C17H20N4O3/c1-3-12(14-8-18-9-24-14)21-17(23)11-5-4-6-13-16(11)19-10(2)7-15(22)20-13/h4-6,8-10,12,19H,3,7H2,1-2H3,(H,20,22)(H,21,23)/t10-,12-/m1/s1
InChIKeyALHJMMFOEMZRDZ-ZYHUDNBSSA-N
XLogP2.70
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-N-[(1R)-1-(1,3-oxazol-5-yl)propyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
The IUPAC name of (4R)-4-methyl-N-[(1R)-1-(1,3-oxazol-5-yl)propyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide (CID 127048317) is (4R)-4-methyl-N-[(1R)-1-(1,3-oxazol-5-yl)propyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide.
What is the SMILES notation for (4R)-4-methyl-N-[(1R)-1-(1,3-oxazol-5-yl)propyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
The canonical SMILES for (4R)-4-methyl-N-[(1R)-1-(1,3-oxazol-5-yl)propyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide is CC[C@@H](NC(=O)c1cccc2c1N[C@H](C)CC(=O)N2)c1cnco1.
What is the InChIKey of (4R)-4-methyl-N-[(1R)-1-(1,3-oxazol-5-yl)propyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
The InChIKey is ALHJMMFOEMZRDZ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-3-12(14-8-18-9-24-14)21-17(23)11-5-4-6-13-16(11)19-10(2)7-15(22)20-13/h4-6,8-10,12,19H,3,7H2,1-2H3,(H,20,22)(H,21,23)/t10-,12-/m1/s1.
What are the key properties of (4R)-4-methyl-N-[(1R)-1-(1,3-oxazol-5-yl)propyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
(4R)-4-methyl-N-[(1R)-1-(1,3-oxazol-5-yl)propyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-N-[(1R)-1-(1,3-oxazol-5-yl)propyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide is sourced from PubChem (CID 127048317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).