(8S)-10-(3,4-dimethoxyphenyl)-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

C20H16FN7O3 — CID 136831311

IUPAC(8S)-10-(3,4-dimethoxyphenyl)-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
SMILESCOc1ccc(-c2n[nH]c(=O)c3c2[C@@H](c2ccccc2F)n2nnnc2N3)cc1OC
InChIInChI=1S/C20H16FN7O3/c1-30-13-8-7-10(9-14(13)31-2)16-15-17(19(29)24-23-16)22-20-25-26-27-28(20)18(15)11-5-3-4-6-12(11)21/h3-9,18H,1-2H3,(H,24,29)(H,22,25,27)/t18-/m1/s1
InChIKeyBVWLNQYPNHAFQH-GOSISDBHSA-N
MW421.39 g/mol
LogP2.27
Rot. Bonds4

About (8S)-10-(3,4-dimethoxyphenyl)-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

(8S)-10-(3,4-dimethoxyphenyl)-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 (PubChem CID 136831311) has the molecular formula C20H16FN7O3 and a molecular weight of 421.39 g/mol. Its IUPAC name is (8S)-10-(3,4-dimethoxyphenyl)-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.

Molecular Properties

Compound Name(8S)-10-(3,4-dimethoxyphenyl)-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
PubChem CID136831311
Molecular FormulaC20H16FN7O3
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC Name(8S)-10-(3,4-dimethoxyphenyl)-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
SMILESCOc1ccc(-c2n[nH]c(=O)c3c2[C@@H](c2ccccc2F)n2nnnc2N3)cc1OC
InChIInChI=1S/C20H16FN7O3/c1-30-13-8-7-10(9-14(13)31-2)16-15-17(19(29)24-23-16)22-20-25-26-27-28(20)18(15)11-5-3-4-6-12(11)21/h3-9,18H,1-2H3,(H,24,29)(H,22,25,27)/t18-/m1/s1
InChIKeyBVWLNQYPNHAFQH-GOSISDBHSA-N
XLogP2.27
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (8S)-10-(3,4-dimethoxyphenyl)-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 with MolForge

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Related Compounds

(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)-8-(4-tert-butylphenyl)-10-(3,4-dimethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831320
(8R)-8-(3,4-dimethoxyphenyl)-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 136831092
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
(8R)-8-(2,4-dimethoxyphenyl)-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 136831186
(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)-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-(2,5-dimethoxyphenyl)-10-(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 137076117
(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
(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
(8S)-10-(3-methoxyphenyl)-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 136831252
(8R)-8-(4-hydroxy-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 137076088

Frequently Asked Questions

What is the IUPAC name of (8S)-10-(3,4-dimethoxyphenyl)-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?
The IUPAC name of (8S)-10-(3,4-dimethoxyphenyl)-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 136831311) is (8S)-10-(3,4-dimethoxyphenyl)-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.
What is the SMILES notation for (8S)-10-(3,4-dimethoxyphenyl)-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?
The canonical SMILES for (8S)-10-(3,4-dimethoxyphenyl)-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 is COc1ccc(-c2n[nH]c(=O)c3c2[C@@H](c2ccccc2F)n2nnnc2N3)cc1OC.
What is the InChIKey of (8S)-10-(3,4-dimethoxyphenyl)-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?
The InChIKey is BVWLNQYPNHAFQH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H16FN7O3/c1-30-13-8-7-10(9-14(13)31-2)16-15-17(19(29)24-23-16)22-20-25-26-27-28(20)18(15)11-5-3-4-6-12(11)21/h3-9,18H,1-2H3,(H,24,29)(H,22,25,27)/t18-/m1/s1.
What are the key properties of (8S)-10-(3,4-dimethoxyphenyl)-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?
(8S)-10-(3,4-dimethoxyphenyl)-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 has a molecular weight of 421.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-10-(3,4-dimethoxyphenyl)-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 is sourced from PubChem (CID 136831311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).