3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid

C21H23N3O4 — CID 163316915

IUPAC3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2C3)noc1-c1ccccc1
InChIInChI=1S/C21H23N3O4/c25-17-8-4-7-16-15-9-13(11-24(16)17)10-23(12-15)20-18(21(26)27)19(28-22-20)14-5-2-1-3-6-14/h1-3,5-6,13,15-16H,4,7-12H2,(H,26,27)/t13-,15+,16-/m0/s1
InChIKeyDEUREXOVERQMTO-IMJJTQAJSA-N
MW381.43 g/mol
LogP2.88
Rot. Bonds3

About 3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid

3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid (PubChem CID 163316915) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid
PubChem CID163316915
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2C3)noc1-c1ccccc1
InChIInChI=1S/C21H23N3O4/c25-17-8-4-7-16-15-9-13(11-24(16)17)10-23(12-15)20-18(21(26)27)19(28-22-20)14-5-2-1-3-6-14/h1-3,5-6,13,15-16H,4,7-12H2,(H,26,27)/t13-,15+,16-/m0/s1
InChIKeyDEUREXOVERQMTO-IMJJTQAJSA-N
XLogP2.88
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid (CID 163316915) is 3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid is O=C(O)c1c(N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2C3)noc1-c1ccccc1.
What is the InChIKey of 3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is DEUREXOVERQMTO-IMJJTQAJSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-17-8-4-7-16-15-9-13(11-24(16)17)10-23(12-15)20-18(21(26)27)19(28-22-20)14-5-2-1-3-6-14/h1-3,5-6,13,15-16H,4,7-12H2,(H,26,27)/t13-,15+,16-/m0/s1.
What are the key properties of 3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid?
3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 163316915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).