(1R,9S)-11-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H23N3O4 — CID 99982860

IUPAC(1R,9S)-11-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(OC)c2[nH]c(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc12
InChIInChI=1S/C22H23N3O4/c1-28-18-6-7-19(29-2)21-15(18)9-16(23-21)22(27)24-10-13-8-14(12-24)17-4-3-5-20(26)25(17)11-13/h3-7,9,13-14,23H,8,10-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyCOQDMXGPZATTNT-UONOGXRCSA-N
MW393.44 g/mol
LogP2.61
Rot. Bonds3

About (1R,9S)-11-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 99982860) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (1R,9S)-11-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID99982860
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(1R,9S)-11-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(OC)c2[nH]c(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc12
InChIInChI=1S/C22H23N3O4/c1-28-18-6-7-19(29-2)21-15(18)9-16(23-21)22(27)24-10-13-8-14(12-24)17-4-3-5-20(26)25(17)11-13/h3-7,9,13-14,23H,8,10-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyCOQDMXGPZATTNT-UONOGXRCSA-N
XLogP2.61
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40817459
(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235431
6-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-1H-pyrimidine-2,4-dione
CID 92919012
11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084357
N-(2,5-dimethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3834687
(1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124939199
(1R,9R)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 6545115
(1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982725
[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride
CID 44661639
11-(2-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084411
(1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99981341
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 99982860) is (1R,9S)-11-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(OC)c2[nH]c(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc12.
What is the InChIKey of (1R,9S)-11-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is COQDMXGPZATTNT-UONOGXRCSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-28-18-6-7-19(29-2)21-15(18)9-16(23-21)22(27)24-10-13-8-14(12-24)17-4-3-5-20(26)25(17)11-13/h3-7,9,13-14,23H,8,10-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (1R,9S)-11-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 393.44 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 99982860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).