4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid

C26H26N2O3 — CID 164689317

IUPAC4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C[C@H]3C[C@@H](C2)[C@H](Cc2ccccc2)n2c3cccc2=O)cc1
InChIInChI=1S/C26H26N2O3/c29-25-8-4-7-23-21-14-22(24(28(23)25)13-18-5-2-1-3-6-18)17-27(16-21)15-19-9-11-20(12-10-19)26(30)31/h1-12,21-22,24H,13-17H2,(H,30,31)/t21-,22+,24+/m1/s1
InChIKeyNFOSYJOUZILFJR-GPXNEJASSA-N
MW414.51 g/mol
LogP3.95
Rot. Bonds5

About 4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid

4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid (PubChem CID 164689317) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid
PubChem CID164689317
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C[C@H]3C[C@@H](C2)[C@H](Cc2ccccc2)n2c3cccc2=O)cc1
InChIInChI=1S/C26H26N2O3/c29-25-8-4-7-23-21-14-22(24(28(23)25)13-18-5-2-1-3-6-18)17-27(16-21)15-19-9-11-20(12-10-19)26(30)31/h1-12,21-22,24H,13-17H2,(H,30,31)/t21-,22+,24+/m1/s1
InChIKeyNFOSYJOUZILFJR-GPXNEJASSA-N
XLogP3.95
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid with MolForge

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Related Compounds

(1R,8S,9S)-11-[(2R)-2-amino-2-phenylacetyl]-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164693754
acetic acid;(1R,8S,9S)-8-benzyl-11-[3-(hydroxymethyl)azetidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171317147
(1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163311879
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
(1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 169412840
3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
CID 164691219
3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
CID 47003605
(1R,8S,9S)-8-benzyl-11-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164689583
(1R,8S,9S)-11-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid
CID 171317339
N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
CID 169415385
methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate
CID 164534860
(1R,8S,9S)-11-(1,3-dihydroxypropan-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164692395

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid (CID 164689317) is 4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C[C@H]3C[C@@H](C2)[C@H](Cc2ccccc2)n2c3cccc2=O)cc1.
What is the InChIKey of 4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid?
The InChIKey is NFOSYJOUZILFJR-GPXNEJASSA-N. The full InChI is InChI=1S/C26H26N2O3/c29-25-8-4-7-23-21-14-22(24(28(23)25)13-18-5-2-1-3-6-18)17-27(16-21)15-19-9-11-20(12-10-19)26(30)31/h1-12,21-22,24H,13-17H2,(H,30,31)/t21-,22+,24+/m1/s1.
What are the key properties of 4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid?
4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid has a molecular weight of 414.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid is sourced from PubChem (CID 164689317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).