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

C18H12ClN7O2 — CID 137157664

IUPAC(8S)-10-(4-chlorophenyl)-8-(3-hydroxyphenyl)-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(-c2ccc(Cl)cc2)c2c1Nc1nnnn1[C@H]2c1cccc(O)c1
InChIInChI=1S/C18H12ClN7O2/c19-11-6-4-9(5-7-11)14-13-15(17(28)22-21-14)20-18-23-24-25-26(18)16(13)10-2-1-3-12(27)8-10/h1-8,16,27H,(H,22,28)(H,20,23,25)/t16-/m0/s1
InChIKeyADYSPYAPRZFMOJ-INIZCTEOSA-N
MW393.79 g/mol
LogP2.48
Rot. Bonds2

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

(8S)-10-(4-chlorophenyl)-8-(3-hydroxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (PubChem CID 137157664) has the molecular formula C18H12ClN7O2 and a molecular weight of 393.79 g/mol. Its IUPAC name is (8S)-10-(4-chlorophenyl)-8-(3-hydroxyphenyl)-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(8S)-10-(4-chlorophenyl)-8-(3-hydroxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
PubChem CID137157664
Molecular FormulaC18H12ClN7O2
Molecular Weight393.79 g/mol
Exact Mass393.07
IUPAC Name(8S)-10-(4-chlorophenyl)-8-(3-hydroxyphenyl)-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(-c2ccc(Cl)cc2)c2c1Nc1nnnn1[C@H]2c1cccc(O)c1
InChIInChI=1S/C18H12ClN7O2/c19-11-6-4-9(5-7-11)14-13-15(17(28)22-21-14)20-18-23-24-25-26(18)16(13)10-2-1-3-12(27)8-10/h1-8,16,27H,(H,22,28)(H,20,23,25)/t16-/m0/s1
InChIKeyADYSPYAPRZFMOJ-INIZCTEOSA-N
XLogP2.48
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (8S)-10-(4-chlorophenyl)-8-(3-hydroxyphenyl)-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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Related Compounds

(8S)-8-(3-hydroxyphenyl)-10-(4-methylphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135957203
(8R)-10-(4-chlorophenyl)-8-(4-hydroxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137157671
(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
(8R)-8-(3-hydroxyphenyl)-10-(4-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831235
(8R)-8-(3-hydroxyphenyl)-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 137076214
(8R)-8-(4-tert-butylphenyl)-10-(4-chlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136822637
(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
(8S)-10-(4-chlorophenyl)-8-(4-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135957215
(8S)-8-(3-bromophenyl)-10-(4-methylphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137157648
(8R)-8-(4-chlorophenyl)-10-(4-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831207
(8R)-8-(3-methoxyphenyl)-10-(4-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831169
10-(4-chlorophenyl)-8-(4-ethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715416

Frequently Asked Questions

What is the IUPAC name of (8S)-10-(4-chlorophenyl)-8-(3-hydroxyphenyl)-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 (8S)-10-(4-chlorophenyl)-8-(3-hydroxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (CID 137157664) is (8S)-10-(4-chlorophenyl)-8-(3-hydroxyphenyl)-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 (8S)-10-(4-chlorophenyl)-8-(3-hydroxyphenyl)-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 (8S)-10-(4-chlorophenyl)-8-(3-hydroxyphenyl)-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(-c2ccc(Cl)cc2)c2c1Nc1nnnn1[C@H]2c1cccc(O)c1.
What is the InChIKey of (8S)-10-(4-chlorophenyl)-8-(3-hydroxyphenyl)-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 ADYSPYAPRZFMOJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H12ClN7O2/c19-11-6-4-9(5-7-11)14-13-15(17(28)22-21-14)20-18-23-24-25-26(18)16(13)10-2-1-3-12(27)8-10/h1-8,16,27H,(H,22,28)(H,20,23,25)/t16-/m0/s1.
What are the key properties of (8S)-10-(4-chlorophenyl)-8-(3-hydroxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
(8S)-10-(4-chlorophenyl)-8-(3-hydroxyphenyl)-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 393.79 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-10-(4-chlorophenyl)-8-(3-hydroxyphenyl)-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 137157664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).