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

C29H26N2O3 — CID 7675107

IUPAC(1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccc5ccccc5c4)ccc(=O)n2C3)cc1
InChIInChI=1S/C29H26N2O3/c1-34-25-10-8-21(9-11-25)29(33)30-16-19-14-24(18-30)28-26(12-13-27(32)31(28)17-19)23-7-6-20-4-2-3-5-22(20)15-23/h2-13,15,19,24H,14,16-18H2,1H3/t19-,24+/m0/s1
InChIKeyXQXLSALGYMTVRH-YADARESESA-N
MW450.54 g/mol
LogP4.94
Rot. Bonds3

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

(1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7675107) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is (1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7675107
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Name(1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccc5ccccc5c4)ccc(=O)n2C3)cc1
InChIInChI=1S/C29H26N2O3/c1-34-25-10-8-21(9-11-25)29(33)30-16-19-14-24(18-30)28-26(12-13-27(32)31(28)17-19)23-7-6-20-4-2-3-5-22(20)15-23/h2-13,15,19,24H,14,16-18H2,1H3/t19-,24+/m0/s1
InChIKeyXQXLSALGYMTVRH-YADARESESA-N
XLogP4.94
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,9S)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144093
(1S,9S)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162818419
(1R,9R)-3-(4-chlorophenyl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162807885
(1R,9S)-3-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144101
(1R,9S)-11-(4-methoxybenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144213
(1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144146
11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78523013
(1S,9R)-N-cyclohexyl-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 162807826
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
11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133763
N-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide
CID 78525088

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7675107) is (1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccc5ccccc5c4)ccc(=O)n2C3)cc1.
What is the InChIKey of (1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is XQXLSALGYMTVRH-YADARESESA-N. The full InChI is InChI=1S/C29H26N2O3/c1-34-25-10-8-21(9-11-25)29(33)30-16-19-14-24(18-30)28-26(12-13-27(32)31(28)17-19)23-7-6-20-4-2-3-5-22(20)15-23/h2-13,15,19,24H,14,16-18H2,1H3/t19-,24+/m0/s1.
What are the key properties of (1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 450.54 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7675107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).