(8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

C20H14ClN7O — CID 137076231

IUPAC(8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESO=c1[nH]nc(/C=C/c2ccccc2)c2c1Nc1nnnn1[C@H]2c1ccccc1Cl
InChIInChI=1S/C20H14ClN7O/c21-14-9-5-4-8-13(14)18-16-15(11-10-12-6-2-1-3-7-12)23-24-19(29)17(16)22-20-25-26-27-28(18)20/h1-11,18H,(H,24,29)(H,22,25,27)/b11-10+/t18-/m0/s1
InChIKeyYGRRSAGEJHXDPG-ZGKFYVQTSA-N
MW403.83 g/mol
LogP3.27
Rot. Bonds3

About (8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

(8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (PubChem CID 137076231) has the molecular formula C20H14ClN7O and a molecular weight of 403.83 g/mol. Its IUPAC name is (8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.

Molecular Properties

Compound Name(8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
PubChem CID137076231
Molecular FormulaC20H14ClN7O
Molecular Weight403.83 g/mol
Exact Mass403.09
IUPAC Name(8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESO=c1[nH]nc(/C=C/c2ccccc2)c2c1Nc1nnnn1[C@H]2c1ccccc1Cl
InChIInChI=1S/C20H14ClN7O/c21-14-9-5-4-8-13(14)18-16-15(11-10-12-6-2-1-3-7-12)23-24-19(29)17(16)22-20-25-26-27-28(18)20/h1-11,18H,(H,24,29)(H,22,25,27)/b11-10+/t18-/m0/s1
InChIKeyYGRRSAGEJHXDPG-ZGKFYVQTSA-N
XLogP3.27
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-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

(8R)-8-(4-hydroxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076272
(8S)-8-(2,4-dimethoxyphenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076254
(8S)-8-(2-chlorophenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135957208
(8R)-8-(2-chlorophenyl)-10-(3-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135920811
(8S)-10-(4-chlorophenyl)-8-(2-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135831191
(8R)-10-(4-chlorophenyl)-8-phenyl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831122
(8S)-8-(2,4-dichlorophenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831399
10-phenyl-8-pyridin-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715329
8-(2,4-dimethoxyphenyl)-10-phenyl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715319
8-(4-bromophenyl)-10-phenyl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715314
(8R)-10-(4-methoxyphenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076082
(8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137157624

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The IUPAC name of (8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (CID 137076231) is (8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.
What is the SMILES notation for (8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The canonical SMILES for (8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is O=c1[nH]nc(/C=C/c2ccccc2)c2c1Nc1nnnn1[C@H]2c1ccccc1Cl.
What is the InChIKey of (8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The InChIKey is YGRRSAGEJHXDPG-ZGKFYVQTSA-N. The full InChI is InChI=1S/C20H14ClN7O/c21-14-9-5-4-8-13(14)18-16-15(11-10-12-6-2-1-3-7-12)23-24-19(29)17(16)22-20-25-26-27-28(18)20/h1-11,18H,(H,24,29)(H,22,25,27)/b11-10+/t18-/m0/s1.
What are the key properties of (8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
(8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one has a molecular weight of 403.83 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(2-chlorophenyl)-10-[(E)-2-phenylethenyl]-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is sourced from PubChem (CID 137076231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).