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

C22H23ClN2O4 — CID 11885167

IUPAC5-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc(Cl)cc3)c(=O)n1C2
InChIInChI=1S/C22H23ClN2O4/c23-17-6-4-15(5-7-17)18-8-9-19-16-10-14(12-25(19)22(18)29)11-24(13-16)20(26)2-1-3-21(27)28/h4-9,14,16H,1-3,10-13H2,(H,27,28)/t14-,16+/m0/s1
InChIKeyWVQNNMBDGGWDJT-GOEBONIOSA-N
MW414.89 g/mol
LogP3.37
Rot. Bonds5

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

5-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid (PubChem CID 11885167) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 5-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid
PubChem CID11885167
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name5-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc(Cl)cc3)c(=O)n1C2
InChIInChI=1S/C22H23ClN2O4/c23-17-6-4-15(5-7-17)18-8-9-19-16-10-14(12-25(19)22(18)29)11-24(13-16)20(26)2-1-3-21(27)28/h4-9,14,16H,1-3,10-13H2,(H,27,28)/t14-,16+/m0/s1
InChIKeyWVQNNMBDGGWDJT-GOEBONIOSA-N
XLogP3.37
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1r,5s)-3-(4-Chlorobenzoyl)-1,2,3,4,5,6-Hexahydro-8h-1,5-Methanopyrido[1,2-A][1,5]diazocin-8-One
CID 42365204
3,3-dimethyl-5-oxo-5-[(1R,9S)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid
CID 9424343
(1R,9S)-3-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144126
4-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
CID 11885165
2-[(3R,4S)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 25312675
3,3-Dimethyl-5-oxo-5-[6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid
CID 85006737
3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid
CID 163013907
4-[(1R,9S)-3-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
CID 7685181
(1R,9S)-5-(4-chlorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11885176
11-[3-(4-Chlorophenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4869890
3-[2-(4-chlorophenyl)-2-oxoethyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 6485149
(1R,9S)-5-(4-chlorophenyl)-11-[2-(dimethylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7143741

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid (CID 11885167) is 5-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc(Cl)cc3)c(=O)n1C2.
What is the InChIKey of 5-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid?
The InChIKey is WVQNNMBDGGWDJT-GOEBONIOSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c23-17-6-4-15(5-7-17)18-8-9-19-16-10-14(12-25(19)22(18)29)11-24(13-16)20(26)2-1-3-21(27)28/h4-9,14,16H,1-3,10-13H2,(H,27,28)/t14-,16+/m0/s1.
What are the key properties of 5-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid?
5-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid has a molecular weight of 414.89 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid is sourced from PubChem (CID 11885167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).