(1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H24N2O5 — CID 40817459

IUPAC(1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cc(C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC
InChIInChI=1S/C21H24N2O5/c1-26-17-8-14(9-18(27-2)20(17)28-3)21(25)22-10-13-7-15(12-22)16-5-4-6-19(24)23(16)11-13/h4-6,8-9,13,15H,7,10-12H2,1-3H3/t13-,15+/m0/s1
InChIKeyZAWJPZQSFHYQBJ-DZGCQCFKSA-N
MW384.43 g/mol
LogP2.13
Rot. Bonds4

About (1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 40817459) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID40817459
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cc(C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC
InChIInChI=1S/C21H24N2O5/c1-26-17-8-14(9-18(27-2)20(17)28-3)21(25)22-10-13-7-15(12-22)16-5-4-6-19(24)23(16)11-13/h4-6,8-9,13,15H,7,10-12H2,1-3H3/t13-,15+/m0/s1
InChIKeyZAWJPZQSFHYQBJ-DZGCQCFKSA-N
XLogP2.13
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235431
11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084357
(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
3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 5185310
N-[5-(4-acetylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide
CID 46370887
N-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 99669884
11-(2-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084411
(1R,9S)-11-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124939380
(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
N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexanecarboxamide
CID 92694938
N-(2,5-dimethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3834687

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 40817459) is (1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1cc(C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC.
What is the InChIKey of (1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ZAWJPZQSFHYQBJ-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-26-17-8-14(9-18(27-2)20(17)28-3)21(25)22-10-13-7-15(12-22)16-5-4-6-19(24)23(16)11-13/h4-6,8-9,13,15H,7,10-12H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of (1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 384.43 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 40817459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).