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

C20H19N3O2 — CID 99982725

IUPAC(1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc2cc[nH]c2c1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C20H19N3O2/c24-19-3-1-2-18-16-8-13(11-23(18)19)10-22(12-16)20(25)15-5-4-14-6-7-21-17(14)9-15/h1-7,9,13,16,21H,8,10-12H2/t13-,16+/m0/s1
InChIKeySNFHPWOGDIJYFC-XJKSGUPXSA-N
MW333.39 g/mol
LogP2.59
Rot. Bonds1

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

(1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 99982725) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID99982725
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc2cc[nH]c2c1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C20H19N3O2/c24-19-3-1-2-18-16-8-13(11-23(18)19)10-22(12-16)20(25)15-5-4-14-6-7-21-17(14)9-15/h1-7,9,13,16,21H,8,10-12H2/t13-,16+/m0/s1
InChIKeySNFHPWOGDIJYFC-XJKSGUPXSA-N
XLogP2.59
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084357
(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235431
(1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98206169
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
(1S,9R)-11-(1H-indole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 51896488
(1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40817459
11-(naphthalene-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084370
(1R,9S)-11-(2-chloro-5-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 126815096
(1R,9S)-11-(1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99999404
(1R,9S)-11-(piperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 132760919
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6574328

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 99982725) is (1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccc2cc[nH]c2c1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is SNFHPWOGDIJYFC-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H19N3O2/c24-19-3-1-2-18-16-8-13(11-23(18)19)10-22(12-16)20(25)15-5-4-14-6-7-21-17(14)9-15/h1-7,9,13,16,21H,8,10-12H2/t13-,16+/m0/s1.
What are the key properties of (1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 333.39 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 99982725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).