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

C25H26N2O2 — CID 7144250

IUPAC(1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4ccccc4)C2)C3)cc1
InChIInChI=1S/C25H26N2O2/c1-29-22-9-7-20(8-10-22)23-11-12-24(28)27-16-19-13-21(25(23)27)17-26(15-19)14-18-5-3-2-4-6-18/h2-12,19,21H,13-17H2,1H3/t19-,21+/m0/s1
InChIKeyYTFDOVLTISRWJG-PZJWPPBQSA-N
MW386.50 g/mol
LogP4.14
Rot. Bonds4

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

(1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7144250) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7144250
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name(1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4ccccc4)C2)C3)cc1
InChIInChI=1S/C25H26N2O2/c1-29-22-9-7-20(8-10-22)23-11-12-24(28)27-16-19-13-21(25(23)27)17-26(15-19)14-18-5-3-2-4-6-18/h2-12,19,21H,13-17H2,1H3/t19-,21+/m0/s1
InChIKeyYTFDOVLTISRWJG-PZJWPPBQSA-N
XLogP4.14
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162809735
(1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9424535
11-[(4-methoxyphenyl)methyl]-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78441863
N-[4-(11-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl)phenyl]acetamide
CID 78524324
(1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162853379
(1R,9R)-11-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162983176
11-(benzenesulfonyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452336
(1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7051807
11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 2857346
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)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144093

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7144250) is (1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4ccccc4)C2)C3)cc1.
What is the InChIKey of (1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is YTFDOVLTISRWJG-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-29-22-9-7-20(8-10-22)23-11-12-24(28)27-16-19-13-21(25(23)27)17-26(15-19)14-18-5-3-2-4-6-18/h2-12,19,21H,13-17H2,1H3/t19-,21+/m0/s1.
What are the key properties of (1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 386.50 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7144250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).