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

C25H26N2OS — CID 162809735

IUPAC(1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSc1ccc(-c2ccc(=O)n3c2[C@H]2C[C@@H](CN(Cc4ccccc4)C2)C3)cc1
InChIInChI=1S/C25H26N2OS/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
InChIKeyQYRWDYKYRUSFSO-FPOVZHCZSA-N
MW402.56 g/mol
LogP4.86
Rot. Bonds4

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

(1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162809735) has the molecular formula C25H26N2OS and a molecular weight of 402.56 g/mol. Its IUPAC name is (1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID162809735
Molecular FormulaC25H26N2OS
Molecular Weight402.56 g/mol
Exact Mass402.18
IUPAC Name(1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSc1ccc(-c2ccc(=O)n3c2[C@H]2C[C@@H](CN(Cc4ccccc4)C2)C3)cc1
InChIInChI=1S/C25H26N2OS/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
InChIKeyQYRWDYKYRUSFSO-FPOVZHCZSA-N
XLogP4.86
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144250
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-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162983176
(1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144235
(1S,9S)-11-(furan-2-carbonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163069490
3-(2-fluorophenyl)-11-[(4-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 85006790
11-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78454156
(1R,9S)-11-[(1-methylindol-3-yl)methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7052063
(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-fluorobenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452436
(1S,9R)-3-(4-methylsulfanylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162806080
(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

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162809735) is (1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CSc1ccc(-c2ccc(=O)n3c2[C@H]2C[C@@H](CN(Cc4ccccc4)C2)C3)cc1.
What is the InChIKey of (1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is QYRWDYKYRUSFSO-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H26N2OS/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 (1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 402.56 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162809735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).