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

C18H10Cl2FN7O — CID 137076287

IUPAC(8S)-10-(2,4-dichlorophenyl)-8-(4-fluorophenyl)-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)cc2Cl)c2c1Nc1nnnn1[C@H]2c1ccc(F)cc1
InChIInChI=1S/C18H10Cl2FN7O/c19-9-3-6-11(12(20)7-9)14-13-15(17(29)24-23-14)22-18-25-26-27-28(18)16(13)8-1-4-10(21)5-2-8/h1-7,16H,(H,24,29)(H,22,25,27)/t16-/m0/s1
InChIKeyVFMLWKZSZHNEQP-INIZCTEOSA-N
MW430.23 g/mol
LogP3.56
Rot. Bonds2

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

(8S)-10-(2,4-dichlorophenyl)-8-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (PubChem CID 137076287) has the molecular formula C18H10Cl2FN7O and a molecular weight of 430.23 g/mol. Its IUPAC name is (8S)-10-(2,4-dichlorophenyl)-8-(4-fluorophenyl)-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-(2,4-dichlorophenyl)-8-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
PubChem CID137076287
Molecular FormulaC18H10Cl2FN7O
Molecular Weight430.23 g/mol
Exact Mass429.03
IUPAC Name(8S)-10-(2,4-dichlorophenyl)-8-(4-fluorophenyl)-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)cc2Cl)c2c1Nc1nnnn1[C@H]2c1ccc(F)cc1
InChIInChI=1S/C18H10Cl2FN7O/c19-9-3-6-11(12(20)7-9)14-13-15(17(29)24-23-14)22-18-25-26-27-28(18)16(13)8-1-4-10(21)5-2-8/h1-7,16H,(H,24,29)(H,22,25,27)/t16-/m0/s1
InChIKeyVFMLWKZSZHNEQP-INIZCTEOSA-N
XLogP3.56
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.23
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (8S)-10-(2,4-dichlorophenyl)-8-(4-fluorophenyl)-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

(8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076296
(8S)-10-(2,4-dichlorophenyl)-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 137076311
(8S)-10-(2,4-dichlorophenyl)-8-(2,5-dimethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076300
(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-(4-tert-butylphenyl)-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 136822629
(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-(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-(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-(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
8,10-bis(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 135715334
8-(4-ethoxyphenyl)-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 135715387

Frequently Asked Questions

What is the IUPAC name of (8S)-10-(2,4-dichlorophenyl)-8-(4-fluorophenyl)-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-(2,4-dichlorophenyl)-8-(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 137076287) is (8S)-10-(2,4-dichlorophenyl)-8-(4-fluorophenyl)-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-(2,4-dichlorophenyl)-8-(4-fluorophenyl)-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-(2,4-dichlorophenyl)-8-(4-fluorophenyl)-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)cc2Cl)c2c1Nc1nnnn1[C@H]2c1ccc(F)cc1.
What is the InChIKey of (8S)-10-(2,4-dichlorophenyl)-8-(4-fluorophenyl)-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 VFMLWKZSZHNEQP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H10Cl2FN7O/c19-9-3-6-11(12(20)7-9)14-13-15(17(29)24-23-14)22-18-25-26-27-28(18)16(13)8-1-4-10(21)5-2-8/h1-7,16H,(H,24,29)(H,22,25,27)/t16-/m0/s1.
What are the key properties of (8S)-10-(2,4-dichlorophenyl)-8-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
(8S)-10-(2,4-dichlorophenyl)-8-(4-fluorophenyl)-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 430.23 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-10-(2,4-dichlorophenyl)-8-(4-fluorophenyl)-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 137076287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).