(4R)-4-methyl-6-[(E)-2-[3-(1,3-oxazol-5-yl)phenyl]ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C21H19N3O2 — CID 121278153

IUPAC(4R)-4-methyl-6-[(E)-2-[3-(1,3-oxazol-5-yl)phenyl]ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(/C=C/c3cccc(-c4cnco4)c3)c2N1
InChIInChI=1S/C21H19N3O2/c1-14-10-20(25)24-18-7-3-5-16(21(18)23-14)9-8-15-4-2-6-17(11-15)19-12-22-13-26-19/h2-9,11-14,23H,10H2,1H3,(H,24,25)/b9-8+/t14-/m1/s1
InChIKeyLMMSNFQAGCYYJB-MYSGNRETSA-N
MW345.40 g/mol
LogP4.65
Rot. Bonds3

About (4R)-4-methyl-6-[(E)-2-[3-(1,3-oxazol-5-yl)phenyl]ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-4-methyl-6-[(E)-2-[3-(1,3-oxazol-5-yl)phenyl]ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121278153) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (4R)-4-methyl-6-[(E)-2-[3-(1,3-oxazol-5-yl)phenyl]ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-6-[(E)-2-[3-(1,3-oxazol-5-yl)phenyl]ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121278153
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(4R)-4-methyl-6-[(E)-2-[3-(1,3-oxazol-5-yl)phenyl]ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(/C=C/c3cccc(-c4cnco4)c3)c2N1
InChIInChI=1S/C21H19N3O2/c1-14-10-20(25)24-18-7-3-5-16(21(18)23-14)9-8-15-4-2-6-17(11-15)19-12-22-13-26-19/h2-9,11-14,23H,10H2,1H3,(H,24,25)/b9-8+/t14-/m1/s1
InChIKeyLMMSNFQAGCYYJB-MYSGNRETSA-N
XLogP4.65
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-6-[(E)-2-[3-(1,3-oxazol-5-yl)phenyl]ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-6-[(E)-2-[3-(1,3-oxazol-5-yl)phenyl]ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121278153) is (4R)-4-methyl-6-[(E)-2-[3-(1,3-oxazol-5-yl)phenyl]ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-6-[(E)-2-[3-(1,3-oxazol-5-yl)phenyl]ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-6-[(E)-2-[3-(1,3-oxazol-5-yl)phenyl]ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cccc(/C=C/c3cccc(-c4cnco4)c3)c2N1.
What is the InChIKey of (4R)-4-methyl-6-[(E)-2-[3-(1,3-oxazol-5-yl)phenyl]ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is LMMSNFQAGCYYJB-MYSGNRETSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-14-10-20(25)24-18-7-3-5-16(21(18)23-14)9-8-15-4-2-6-17(11-15)19-12-22-13-26-19/h2-9,11-14,23H,10H2,1H3,(H,24,25)/b9-8+/t14-/m1/s1.
What are the key properties of (4R)-4-methyl-6-[(E)-2-[3-(1,3-oxazol-5-yl)phenyl]ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-4-methyl-6-[(E)-2-[3-(1,3-oxazol-5-yl)phenyl]ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 345.40 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-6-[(E)-2-[3-(1,3-oxazol-5-yl)phenyl]ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121278153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).