(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

C19H14ClN7O2 — CID 135920811

IUPAC(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
SMILESCOc1cccc(-c2n[nH]c(=O)c3c2[C@H](c2ccccc2Cl)n2nnnc2N3)c1
InChIInChI=1S/C19H14ClN7O2/c1-29-11-6-4-5-10(9-11)15-14-16(18(28)23-22-15)21-19-24-25-26-27(19)17(14)12-7-2-3-8-13(12)20/h2-9,17H,1H3,(H,23,28)(H,21,24,26)/t17-/m0/s1
InChIKeyHRCKYZGROSQNSR-KRWDZBQOSA-N
MW407.82 g/mol
LogP2.78
Rot. Bonds3

About (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

(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 (PubChem CID 135920811) has the molecular formula C19H14ClN7O2 and a molecular weight of 407.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135920811
Molecular FormulaC19H14ClN7O2
Molecular Weight407.82 g/mol
Exact Mass407.09
IUPAC Name(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
SMILESCOc1cccc(-c2n[nH]c(=O)c3c2[C@H](c2ccccc2Cl)n2nnnc2N3)c1
InChIInChI=1S/C19H14ClN7O2/c1-29-11-6-4-5-10(9-11)15-14-16(18(28)23-22-15)21-19-24-25-26-27(19)17(14)12-7-2-3-8-13(12)20/h2-9,17H,1H3,(H,23,28)(H,21,24,26)/t17-/m0/s1
InChIKeyHRCKYZGROSQNSR-KRWDZBQOSA-N
XLogP2.78
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(-c2n[nH]c(=O)c3c2[C@H](c2ccccc2Cl)n2nnnc2N3)c1.
What is the InChIKey of (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?
The InChIKey is HRCKYZGROSQNSR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H14ClN7O2/c1-29-11-6-4-5-10(9-11)15-14-16(18(28)23-22-15)21-19-24-25-26-27(19)17(14)12-7-2-3-8-13(12)20/h2-9,17H,1H3,(H,23,28)(H,21,24,26)/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.82 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135920811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).