4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid

C22H24N2O4 — CID 11941315

IUPAC4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
SMILESCc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)CCC(=O)O)C1
InChIInChI=1S/C22H24N2O4/c1-14-4-2-3-5-17(14)18-6-7-19-16-10-15(12-24(19)22(18)28)11-23(13-16)20(25)8-9-21(26)27/h2-7,15-16H,8-13H2,1H3,(H,26,27)/t15-,16+/m0/s1
InChIKeyWNZFVUJODDUHTB-JKSUJKDBSA-N
MW380.44 g/mol
LogP2.63
Rot. Bonds4

About 4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid

4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid (PubChem CID 11941315) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
PubChem CID11941315
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
SMILESCc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)CCC(=O)O)C1
InChIInChI=1S/C22H24N2O4/c1-14-4-2-3-5-17(14)18-6-7-19-16-10-15(12-24(19)22(18)28)11-23(13-16)20(25)8-9-21(26)27/h2-7,15-16H,8-13H2,1H3,(H,26,27)/t15-,16+/m0/s1
InChIKeyWNZFVUJODDUHTB-JKSUJKDBSA-N
XLogP2.63
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid (CID 11941315) is 4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid is Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)CCC(=O)O)C1.
What is the InChIKey of 4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid?
The InChIKey is WNZFVUJODDUHTB-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14-4-2-3-5-17(14)18-6-7-19-16-10-15(12-24(19)22(18)28)11-23(13-16)20(25)8-9-21(26)27/h2-7,15-16H,8-13H2,1H3,(H,26,27)/t15-,16+/m0/s1.
What are the key properties of 4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid?
4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid has a molecular weight of 380.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,9S)-5-(2-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11941315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).