10-[4-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)quinolin-8-yl]phenothiazine

C35H25FN2O2S — CID 176669112

IUPAC10-[4-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)quinolin-8-yl]phenothiazine
SMILESCOc1cc(OC)cc(-c2cc(-c3ccc(F)cc3)nc3c(N4c5ccccc5Sc5ccccc54)cccc23)c1
InChIInChI=1S/C35H25FN2O2S/c1-39-25-18-23(19-26(20-25)40-2)28-21-29(22-14-16-24(36)17-15-22)37-35-27(28)8-7-11-32(35)38-30-9-3-5-12-33(30)41-34-13-6-4-10-31(34)38/h3-21H,1-2H3
InChIKeyCUTYVYBARYDWLF-UHFFFAOYSA-N
MW556.66 g/mol
LogP9.66
Rot. Bonds5

About 10-[4-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)quinolin-8-yl]phenothiazine

10-[4-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)quinolin-8-yl]phenothiazine (PubChem CID 176669112) has the molecular formula C35H25FN2O2S and a molecular weight of 556.66 g/mol. Its IUPAC name is 10-[4-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)quinolin-8-yl]phenothiazine.

Molecular Properties

Compound Name10-[4-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)quinolin-8-yl]phenothiazine
PubChem CID176669112
Molecular FormulaC35H25FN2O2S
Molecular Weight556.66 g/mol
Exact Mass556.16
IUPAC Name10-[4-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)quinolin-8-yl]phenothiazine
SMILESCOc1cc(OC)cc(-c2cc(-c3ccc(F)cc3)nc3c(N4c5ccccc5Sc5ccccc54)cccc23)c1
InChIInChI=1S/C35H25FN2O2S/c1-39-25-18-23(19-26(20-25)40-2)28-21-29(22-14-16-24(36)17-15-22)37-35-27(28)8-7-11-32(35)38-30-9-3-5-12-33(30)41-34-13-6-4-10-31(34)38/h3-21H,1-2H3
InChIKeyCUTYVYBARYDWLF-UHFFFAOYSA-N
XLogP9.66
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)quinolin-8-yl]phenothiazine?
The IUPAC name of 10-[4-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)quinolin-8-yl]phenothiazine (CID 176669112) is 10-[4-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)quinolin-8-yl]phenothiazine.
What is the SMILES notation for 10-[4-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)quinolin-8-yl]phenothiazine?
The canonical SMILES for 10-[4-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)quinolin-8-yl]phenothiazine is COc1cc(OC)cc(-c2cc(-c3ccc(F)cc3)nc3c(N4c5ccccc5Sc5ccccc54)cccc23)c1.
What is the InChIKey of 10-[4-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)quinolin-8-yl]phenothiazine?
The InChIKey is CUTYVYBARYDWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25FN2O2S/c1-39-25-18-23(19-26(20-25)40-2)28-21-29(22-14-16-24(36)17-15-22)37-35-27(28)8-7-11-32(35)38-30-9-3-5-12-33(30)41-34-13-6-4-10-31(34)38/h3-21H,1-2H3.
What are the key properties of 10-[4-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)quinolin-8-yl]phenothiazine?
10-[4-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)quinolin-8-yl]phenothiazine has a molecular weight of 556.66 g/mol, XLogP of 9.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)quinolin-8-yl]phenothiazine is sourced from PubChem (CID 176669112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).