(1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H25F3N2O3 — CID 163172946

IUPAC(1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(-c2ccc(OC(F)(F)F)cc2)c2n1C[C@H]1C[C@H]2CN(C2CCOCC2)C1
InChIInChI=1S/C23H25F3N2O3/c24-23(25,26)31-19-3-1-16(2-4-19)20-5-6-21(29)28-13-15-11-17(22(20)28)14-27(12-15)18-7-9-30-10-8-18/h1-6,15,17-18H,7-14H2/t15-,17-/m0/s1
InChIKeyWCUQQJUAQGFCDQ-RDJZCZTQSA-N
MW434.46 g/mol
LogP4.01
Rot. Bonds3

About (1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163172946) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is (1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163172946
Molecular FormulaC23H25F3N2O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name(1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(-c2ccc(OC(F)(F)F)cc2)c2n1C[C@H]1C[C@H]2CN(C2CCOCC2)C1
InChIInChI=1S/C23H25F3N2O3/c24-23(25,26)31-19-3-1-16(2-4-19)20-5-6-21(29)28-13-15-11-17(22(20)28)14-27(12-15)18-7-9-30-10-8-18/h1-6,15,17-18H,7-14H2/t15-,17-/m0/s1
InChIKeyWCUQQJUAQGFCDQ-RDJZCZTQSA-N
XLogP4.01
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-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

3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452482
(1R,9S)-6-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163097410
4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile
CID 162807610
(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
(1R,9R)-11-(thiophene-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162813923
(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-(1-methylpiperidin-4-yl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7682618
(1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7051846
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-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

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (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) is (1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1ccc(-c2ccc(OC(F)(F)F)cc2)c2n1C[C@H]1C[C@H]2CN(C2CCOCC2)C1.
What is the InChIKey of (1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WCUQQJUAQGFCDQ-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c24-23(25,26)31-19-3-1-16(2-4-19)20-5-6-21(29)28-13-15-11-17(22(20)28)14-27(12-15)18-7-9-30-10-8-18/h1-6,15,17-18H,7-14H2/t15-,17-/m0/s1.
What are the key properties of (1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 434.46 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(oxan-4-yl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163172946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).