(6aR,11bR)-6a-fluoro-7,7-dimethyl-5-(4-methylphenyl)sulfonyl-6,11b-dihydroindeno[2,1-c]quinoline

C25H24FNO2S — CID 72545215

IUPAC(6aR,11bR)-6a-fluoro-7,7-dimethyl-5-(4-methylphenyl)sulfonyl-6,11b-dihydroindeno[2,1-c]quinoline
SMILESCc1ccc(S(=O)(=O)N2C[C@@]3(F)[C@@H](c4ccccc42)c2ccccc2C3(C)C)cc1
InChIInChI=1S/C25H24FNO2S/c1-17-12-14-18(15-13-17)30(28,29)27-16-25(26)23(20-9-5-7-11-22(20)27)19-8-4-6-10-21(19)24(25,2)3/h4-15,23H,16H2,1-3H3/t23-,25-/m1/s1
InChIKeyHAJIUVQUKYEXQV-ILBGXUMGSA-N
MW421.54 g/mol
LogP5.34
Rot. Bonds2

About (6aR,11bR)-6a-fluoro-7,7-dimethyl-5-(4-methylphenyl)sulfonyl-6,11b-dihydroindeno[2,1-c]quinoline

(6aR,11bR)-6a-fluoro-7,7-dimethyl-5-(4-methylphenyl)sulfonyl-6,11b-dihydroindeno[2,1-c]quinoline (PubChem CID 72545215) has the molecular formula C25H24FNO2S and a molecular weight of 421.54 g/mol. Its IUPAC name is (6aR,11bR)-6a-fluoro-7,7-dimethyl-5-(4-methylphenyl)sulfonyl-6,11b-dihydroindeno[2,1-c]quinoline.

Molecular Properties

Compound Name(6aR,11bR)-6a-fluoro-7,7-dimethyl-5-(4-methylphenyl)sulfonyl-6,11b-dihydroindeno[2,1-c]quinoline
PubChem CID72545215
Molecular FormulaC25H24FNO2S
Molecular Weight421.54 g/mol
Exact Mass421.15
IUPAC Name(6aR,11bR)-6a-fluoro-7,7-dimethyl-5-(4-methylphenyl)sulfonyl-6,11b-dihydroindeno[2,1-c]quinoline
SMILESCc1ccc(S(=O)(=O)N2C[C@@]3(F)[C@@H](c4ccccc42)c2ccccc2C3(C)C)cc1
InChIInChI=1S/C25H24FNO2S/c1-17-12-14-18(15-13-17)30(28,29)27-16-25(26)23(20-9-5-7-11-22(20)27)19-8-4-6-10-21(19)24(25,2)3/h4-15,23H,16H2,1-3H3/t23-,25-/m1/s1
InChIKeyHAJIUVQUKYEXQV-ILBGXUMGSA-N
XLogP5.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6aR,11bR)-6a-fluoro-7,7-dimethyl-5-(4-methylphenyl)sulfonyl-6,11b-dihydroindeno[2,1-c]quinoline?
The IUPAC name of (6aR,11bR)-6a-fluoro-7,7-dimethyl-5-(4-methylphenyl)sulfonyl-6,11b-dihydroindeno[2,1-c]quinoline (CID 72545215) is (6aR,11bR)-6a-fluoro-7,7-dimethyl-5-(4-methylphenyl)sulfonyl-6,11b-dihydroindeno[2,1-c]quinoline.
What is the SMILES notation for (6aR,11bR)-6a-fluoro-7,7-dimethyl-5-(4-methylphenyl)sulfonyl-6,11b-dihydroindeno[2,1-c]quinoline?
The canonical SMILES for (6aR,11bR)-6a-fluoro-7,7-dimethyl-5-(4-methylphenyl)sulfonyl-6,11b-dihydroindeno[2,1-c]quinoline is Cc1ccc(S(=O)(=O)N2C[C@@]3(F)[C@@H](c4ccccc42)c2ccccc2C3(C)C)cc1.
What is the InChIKey of (6aR,11bR)-6a-fluoro-7,7-dimethyl-5-(4-methylphenyl)sulfonyl-6,11b-dihydroindeno[2,1-c]quinoline?
The InChIKey is HAJIUVQUKYEXQV-ILBGXUMGSA-N. The full InChI is InChI=1S/C25H24FNO2S/c1-17-12-14-18(15-13-17)30(28,29)27-16-25(26)23(20-9-5-7-11-22(20)27)19-8-4-6-10-21(19)24(25,2)3/h4-15,23H,16H2,1-3H3/t23-,25-/m1/s1.
What are the key properties of (6aR,11bR)-6a-fluoro-7,7-dimethyl-5-(4-methylphenyl)sulfonyl-6,11b-dihydroindeno[2,1-c]quinoline?
(6aR,11bR)-6a-fluoro-7,7-dimethyl-5-(4-methylphenyl)sulfonyl-6,11b-dihydroindeno[2,1-c]quinoline has a molecular weight of 421.54 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11bR)-6a-fluoro-7,7-dimethyl-5-(4-methylphenyl)sulfonyl-6,11b-dihydroindeno[2,1-c]quinoline is sourced from PubChem (CID 72545215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).