(2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one

C16H13F3N2O2 — CID 139533047

IUPAC(2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
SMILESCOc1ccc(Cn2nc(C(F)(F)F)c3c2C(=O)[C@@H]2C[C@H]32)cc1
InChIInChI=1S/C16H13F3N2O2/c1-23-9-4-2-8(3-5-9)7-21-13-12(10-6-11(10)14(13)22)15(20-21)16(17,18)19/h2-5,10-11H,6-7H2,1H3/t10-,11+/m0/s1
InChIKeyKEOBWIVAYOITBR-WDEREUQCSA-N
MW322.29 g/mol
LogP3.26
Rot. Bonds3

About (2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one

(2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one (PubChem CID 139533047) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is (2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one.

Molecular Properties

Compound Name(2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
PubChem CID139533047
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name(2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
SMILESCOc1ccc(Cn2nc(C(F)(F)F)c3c2C(=O)[C@@H]2C[C@H]32)cc1
InChIInChI=1S/C16H13F3N2O2/c1-23-9-4-2-8(3-5-9)7-21-13-12(10-6-11(10)14(13)22)15(20-21)16(17,18)19/h2-5,10-11H,6-7H2,1H3/t10-,11+/m0/s1
InChIKeyKEOBWIVAYOITBR-WDEREUQCSA-N
XLogP3.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
The IUPAC name of (2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one (CID 139533047) is (2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one.
What is the SMILES notation for (2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
The canonical SMILES for (2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one is COc1ccc(Cn2nc(C(F)(F)F)c3c2C(=O)[C@@H]2C[C@H]32)cc1.
What is the InChIKey of (2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
The InChIKey is KEOBWIVAYOITBR-WDEREUQCSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-23-9-4-2-8(3-5-9)7-21-13-12(10-6-11(10)14(13)22)15(20-21)16(17,18)19/h2-5,10-11H,6-7H2,1H3/t10-,11+/m0/s1.
What are the key properties of (2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?
(2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one has a molecular weight of 322.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one is sourced from PubChem (CID 139533047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).