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

C21H21ClN2O4 — CID 7685181

IUPAC4-[(1R,9S)-3-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(Cl)cc3)ccc(=O)n1C2
InChIInChI=1S/C21H21ClN2O4/c22-16-3-1-14(2-4-16)17-5-6-19(26)24-11-13-9-15(21(17)24)12-23(10-13)18(25)7-8-20(27)28/h1-6,13,15H,7-12H2,(H,27,28)/t13-,15+/m0/s1
InChIKeyZYVFTZJIHYDNMO-DZGCQCFKSA-N
MW400.86 g/mol
LogP2.98
Rot. Bonds4

About 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

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 (PubChem CID 7685181) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(1R,9S)-3-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
PubChem CID7685181
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name4-[(1R,9S)-3-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(Cl)cc3)ccc(=O)n1C2
InChIInChI=1S/C21H21ClN2O4/c22-16-3-1-14(2-4-16)17-5-6-19(26)24-11-13-9-15(21(17)24)12-23(10-13)18(25)7-8-20(27)28/h1-6,13,15H,7-12H2,(H,27,28)/t13-,15+/m0/s1
InChIKeyZYVFTZJIHYDNMO-DZGCQCFKSA-N
XLogP2.98
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(Cl)cc3)ccc(=O)n1C2.
What is the InChIKey of 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?
The InChIKey is ZYVFTZJIHYDNMO-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c22-16-3-1-14(2-4-16)17-5-6-19(26)24-11-13-9-15(21(17)24)12-23(10-13)18(25)7-8-20(27)28/h1-6,13,15H,7-12H2,(H,27,28)/t13-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 400.86 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7685181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).