(1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol

C27H28F2N2O2 — CID 164623802

IUPAC(1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol
SMILESCOc1cc([C@](C)(O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(C)cc4)CC32)cc(F)c1F
InChIInChI=1S/C27H28F2N2O2/c1-16-7-9-20(10-8-16)31-24-12-17-5-4-6-22(21(17)11-18(24)15-30-31)27(2,32)19-13-23(28)26(29)25(14-19)33-3/h7-10,12-15,21-22,32H,4-6,11H2,1-3H3/t21?,22-,27-/m0/s1
InChIKeyHHUWKZBMPIXQNI-PPYNKBHJSA-N
MW450.53 g/mol
LogP5.73
Rot. Bonds4

About (1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol

(1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol (PubChem CID 164623802) has the molecular formula C27H28F2N2O2 and a molecular weight of 450.53 g/mol. Its IUPAC name is (1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol
PubChem CID164623802
Molecular FormulaC27H28F2N2O2
Molecular Weight450.53 g/mol
Exact Mass450.21
IUPAC Name(1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol
SMILESCOc1cc([C@](C)(O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(C)cc4)CC32)cc(F)c1F
InChIInChI=1S/C27H28F2N2O2/c1-16-7-9-20(10-8-16)31-24-12-17-5-4-6-22(21(17)11-18(24)15-30-31)27(2,32)19-13-23(28)26(29)25(14-19)33-3/h7-10,12-15,21-22,32H,4-6,11H2,1-3H3/t21?,22-,27-/m0/s1
InChIKeyHHUWKZBMPIXQNI-PPYNKBHJSA-N
XLogP5.73
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol?
The IUPAC name of (1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol (CID 164623802) is (1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol.
What is the SMILES notation for (1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol?
The canonical SMILES for (1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol is COc1cc([C@](C)(O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(C)cc4)CC32)cc(F)c1F.
What is the InChIKey of (1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol?
The InChIKey is HHUWKZBMPIXQNI-PPYNKBHJSA-N. The full InChI is InChI=1S/C27H28F2N2O2/c1-16-7-9-20(10-8-16)31-24-12-17-5-4-6-22(21(17)11-18(24)15-30-31)27(2,32)19-13-23(28)26(29)25(14-19)33-3/h7-10,12-15,21-22,32H,4-6,11H2,1-3H3/t21?,22-,27-/m0/s1.
What are the key properties of (1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol?
(1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol has a molecular weight of 450.53 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3,4-difluoro-5-methoxyphenyl)-1-[(5S)-1-(4-methylphenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]ethanol is sourced from PubChem (CID 164623802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).