2-[2-oxo-2-[(1R,9S)-6-oxo-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid

C21H22N2O5 — CID 26742298

IUPAC2-[2-oxo-2-[(1R,9S)-6-oxo-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3)ccc(=O)n1C2
InChIInChI=1S/C21H22N2O5/c24-18-7-6-17(15-4-2-1-3-5-15)21-16-8-14(10-23(18)21)9-22(11-16)19(25)12-28-13-20(26)27/h1-7,14,16H,8-13H2,(H,26,27)/t14-,16+/m0/s1
InChIKeyWSKQIAHRQINPHA-GOEBONIOSA-N
MW382.42 g/mol
LogP1.56
Rot. Bonds5

About 2-[2-oxo-2-[(1R,9S)-6-oxo-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid

2-[2-oxo-2-[(1R,9S)-6-oxo-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid (PubChem CID 26742298) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[2-oxo-2-[(1R,9S)-6-oxo-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[(1R,9S)-6-oxo-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid
PubChem CID26742298
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name2-[2-oxo-2-[(1R,9S)-6-oxo-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3)ccc(=O)n1C2
InChIInChI=1S/C21H22N2O5/c24-18-7-6-17(15-4-2-1-3-5-15)21-16-8-14(10-23(18)21)9-22(11-16)19(25)12-28-13-20(26)27/h1-7,14,16H,8-13H2,(H,26,27)/t14-,16+/m0/s1
InChIKeyWSKQIAHRQINPHA-GOEBONIOSA-N
XLogP1.56
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-oxo-2-[(1R,9S)-6-oxo-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid with MolForge

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Related Compounds

2-[2-[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid
CID 7662935
2-[2-[(1R,9S)-3-(furan-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid
CID 7685291
2-[2-[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate
CID 7662934
4-[(1S,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
CID 162825793
4-[(1R,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
CID 7144106
2-[2-[(1R,9S)-3-(furan-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate
CID 7685290
(1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162810143
2-[2-oxo-2-[6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid
CID 73149224
2-[2-[(1R,9S)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid
CID 11885128
11-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78454156
N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]propane-1-sulfonamide
CID 9391205
4-[(1S,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
CID 162796624

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(1R,9S)-6-oxo-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-oxo-2-[(1R,9S)-6-oxo-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid (CID 26742298) is 2-[2-oxo-2-[(1R,9S)-6-oxo-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-oxo-2-[(1R,9S)-6-oxo-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-oxo-2-[(1R,9S)-6-oxo-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid is O=C(O)COCC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3)ccc(=O)n1C2.
What is the InChIKey of 2-[2-oxo-2-[(1R,9S)-6-oxo-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid?
The InChIKey is WSKQIAHRQINPHA-GOEBONIOSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-18-7-6-17(15-4-2-1-3-5-15)21-16-8-14(10-23(18)21)9-22(11-16)19(25)12-28-13-20(26)27/h1-7,14,16H,8-13H2,(H,26,27)/t14-,16+/m0/s1.
What are the key properties of 2-[2-oxo-2-[(1R,9S)-6-oxo-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid?
2-[2-oxo-2-[(1R,9S)-6-oxo-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid has a molecular weight of 382.42 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(1R,9S)-6-oxo-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid is sourced from PubChem (CID 26742298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).