(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methoxyphenyl)ethanol

C27H29FN2O2 — CID 10002931

IUPAC(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methoxyphenyl)ethanol
SMILESCOc1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1
InChIInChI=1S/C27H29FN2O2/c1-27-16-19-17-29-30(22-10-8-21(28)9-11-22)25(19)15-20(27)4-3-5-24(27)26(31)14-18-6-12-23(32-2)13-7-18/h6-13,15,17,24,26,31H,3-5,14,16H2,1-2H3/t24-,26+,27+/m1/s1
InChIKeyXNMIGYGLALQADL-STXQHDJLSA-N
MW432.54 g/mol
LogP5.37
Rot. Bonds5

About (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methoxyphenyl)ethanol

(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methoxyphenyl)ethanol (PubChem CID 10002931) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methoxyphenyl)ethanol
PubChem CID10002931
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methoxyphenyl)ethanol
SMILESCOc1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1
InChIInChI=1S/C27H29FN2O2/c1-27-16-19-17-29-30(22-10-8-21(28)9-11-22)25(19)15-20(27)4-3-5-24(27)26(31)14-18-6-12-23(32-2)13-7-18/h6-13,15,17,24,26,31H,3-5,14,16H2,1-2H3/t24-,26+,27+/m1/s1
InChIKeyXNMIGYGLALQADL-STXQHDJLSA-N
XLogP5.37
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methoxyphenyl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methoxyphenyl)ethanol?
The IUPAC name of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methoxyphenyl)ethanol (CID 10002931) is (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methoxyphenyl)ethanol.
What is the SMILES notation for (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methoxyphenyl)ethanol?
The canonical SMILES for (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methoxyphenyl)ethanol is COc1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1.
What is the InChIKey of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methoxyphenyl)ethanol?
The InChIKey is XNMIGYGLALQADL-STXQHDJLSA-N. The full InChI is InChI=1S/C27H29FN2O2/c1-27-16-19-17-29-30(22-10-8-21(28)9-11-22)25(19)15-20(27)4-3-5-24(27)26(31)14-18-6-12-23(32-2)13-7-18/h6-13,15,17,24,26,31H,3-5,14,16H2,1-2H3/t24-,26+,27+/m1/s1.
What are the key properties of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methoxyphenyl)ethanol?
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methoxyphenyl)ethanol has a molecular weight of 432.54 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-(4-methoxyphenyl)ethanol is sourced from PubChem (CID 10002931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).