3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H28N2O3 — CID 78452482

IUPAC3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(-c2ccc(=O)n3c2C2CC(CN(C4CCOCC4)C2)C3)cc1
InChIInChI=1S/C23H28N2O3/c1-27-20-4-2-17(3-5-20)21-6-7-22(26)25-14-16-12-18(23(21)25)15-24(13-16)19-8-10-28-11-9-19/h2-7,16,18-19H,8-15H2,1H3
InChIKeyUOWQUUUKUSRKRQ-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.12
Rot. Bonds3

About 3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78452482) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID78452482
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(-c2ccc(=O)n3c2C2CC(CN(C4CCOCC4)C2)C3)cc1
InChIInChI=1S/C23H28N2O3/c1-27-20-4-2-17(3-5-20)21-6-7-22(26)25-14-16-12-18(23(21)25)15-24(13-16)19-8-10-28-11-9-19/h2-7,16,18-19H,8-15H2,1H3
InChIKeyUOWQUUUKUSRKRQ-UHFFFAOYSA-N
XLogP3.12
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163172946
(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
(1S,9S)-3-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163076700
(1R,9S)-3-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7155379
(1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144250
(1R,9S)-11-(1-methylpiperidin-4-yl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7682618
11-(benzenesulfonyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452336
(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
(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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78452482) is 3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(-c2ccc(=O)n3c2C2CC(CN(C4CCOCC4)C2)C3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is UOWQUUUKUSRKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-27-20-4-2-17(3-5-20)21-6-7-22(26)25-14-16-12-18(23(21)25)15-24(13-16)19-8-10-28-11-9-19/h2-7,16,18-19H,8-15H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 380.49 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78452482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).