(4R)-4-methyl-N-(1,3-oxazol-5-ylmethyl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide

C15H16N4O3 — CID 127049932

IUPAC(4R)-4-methyl-N-(1,3-oxazol-5-ylmethyl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
SMILESC[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3cnco3)c2N1
InChIInChI=1S/C15H16N4O3/c1-9-5-13(20)19-12-4-2-3-11(14(12)18-9)15(21)17-7-10-6-16-8-22-10/h2-4,6,8-9,18H,5,7H2,1H3,(H,17,21)(H,19,20)/t9-/m1/s1
InChIKeyJEBBTERGOBWNKM-SECBINFHSA-N
MW300.32 g/mol
LogP1.75
Rot. Bonds3

About (4R)-4-methyl-N-(1,3-oxazol-5-ylmethyl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide

(4R)-4-methyl-N-(1,3-oxazol-5-ylmethyl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide (PubChem CID 127049932) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is (4R)-4-methyl-N-(1,3-oxazol-5-ylmethyl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide.

Molecular Properties

Compound Name(4R)-4-methyl-N-(1,3-oxazol-5-ylmethyl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
PubChem CID127049932
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name(4R)-4-methyl-N-(1,3-oxazol-5-ylmethyl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
SMILESC[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3cnco3)c2N1
InChIInChI=1S/C15H16N4O3/c1-9-5-13(20)19-12-4-2-3-11(14(12)18-9)15(21)17-7-10-6-16-8-22-10/h2-4,6,8-9,18H,5,7H2,1H3,(H,17,21)(H,19,20)/t9-/m1/s1
InChIKeyJEBBTERGOBWNKM-SECBINFHSA-N
XLogP1.75
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
CID 121277987
(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
US10206931, Example 12
CID 121278153
N-[3-[(1S)-1-[(5-methyl-1,3-oxazol-2-yl)methylamino]ethyl]phenyl]benzamide
CID 97794140
US9611224, Example 2e
CID 89923444
3-Fluoro-4-methyl-5-(1,3-oxazol-5-ylmethylamino)benzamide
CID 65964839
2,4-Difluoro-5-(1,3-oxazol-5-ylmethylamino)benzamide
CID 65965027
4-Fluoro-3-(1,3-oxazol-5-ylmethylamino)benzamide
CID 65966337
2-Fluoro-5-(1,3-oxazol-5-ylmethylamino)benzamide
CID 65966992
5-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-2-fluoro-N,N-dimethylbenzamide
CID 71973333
2-[(5-Tert-butyl-1,3-oxazol-2-yl)methylamino]-5-fluoro-4-methylbenzamide
CID 71973341
5-[(5-Ethyl-1,3-oxazol-2-yl)methylamino]-2,4-difluorobenzamide
CID 75380557

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-N-(1,3-oxazol-5-ylmethyl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
The IUPAC name of (4R)-4-methyl-N-(1,3-oxazol-5-ylmethyl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide (CID 127049932) is (4R)-4-methyl-N-(1,3-oxazol-5-ylmethyl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide.
What is the SMILES notation for (4R)-4-methyl-N-(1,3-oxazol-5-ylmethyl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
The canonical SMILES for (4R)-4-methyl-N-(1,3-oxazol-5-ylmethyl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide is C[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3cnco3)c2N1.
What is the InChIKey of (4R)-4-methyl-N-(1,3-oxazol-5-ylmethyl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
The InChIKey is JEBBTERGOBWNKM-SECBINFHSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-9-5-13(20)19-12-4-2-3-11(14(12)18-9)15(21)17-7-10-6-16-8-22-10/h2-4,6,8-9,18H,5,7H2,1H3,(H,17,21)(H,19,20)/t9-/m1/s1.
What are the key properties of (4R)-4-methyl-N-(1,3-oxazol-5-ylmethyl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
(4R)-4-methyl-N-(1,3-oxazol-5-ylmethyl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide has a molecular weight of 300.32 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-N-(1,3-oxazol-5-ylmethyl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide is sourced from PubChem (CID 127049932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).