(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-propan-2-yloxyphenyl)methanol

C28H30F2N2O2 — CID 58980159

IUPAC(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-propan-2-yloxyphenyl)methanol
SMILESCC(C)Oc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F
InChIInChI=1S/C28H30F2N2O2/c1-17(2)34-26-13-18(7-12-24(26)30)27(33)23-6-4-5-20-14-25-19(15-28(20,23)3)16-31-32(25)22-10-8-21(29)9-11-22/h7-14,16-17,23,27,33H,4-6,15H2,1-3H3/t23-,27+,28+/m1/s1
InChIKeyYPZVHZHGSIVXCT-UIUQJESISA-N
MW464.56 g/mol
LogP6.42
Rot. Bonds5

About (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-propan-2-yloxyphenyl)methanol

(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-propan-2-yloxyphenyl)methanol (PubChem CID 58980159) has the molecular formula C28H30F2N2O2 and a molecular weight of 464.56 g/mol. Its IUPAC name is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-propan-2-yloxyphenyl)methanol.

Molecular Properties

Compound Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-propan-2-yloxyphenyl)methanol
PubChem CID58980159
Molecular FormulaC28H30F2N2O2
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-propan-2-yloxyphenyl)methanol
SMILESCC(C)Oc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F
InChIInChI=1S/C28H30F2N2O2/c1-17(2)34-26-13-18(7-12-24(26)30)27(33)23-6-4-5-20-14-25-19(15-28(20,23)3)16-31-32(25)22-10-8-21(29)9-11-22/h7-14,16-17,23,27,33H,4-6,15H2,1-3H3/t23-,27+,28+/m1/s1
InChIKeyYPZVHZHGSIVXCT-UIUQJESISA-N
XLogP6.42
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-propan-2-yloxyphenyl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-propan-2-yloxyphenyl)methanol?
The IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-propan-2-yloxyphenyl)methanol (CID 58980159) is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-propan-2-yloxyphenyl)methanol.
What is the SMILES notation for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-propan-2-yloxyphenyl)methanol?
The canonical SMILES for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-propan-2-yloxyphenyl)methanol is CC(C)Oc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F.
What is the InChIKey of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-propan-2-yloxyphenyl)methanol?
The InChIKey is YPZVHZHGSIVXCT-UIUQJESISA-N. The full InChI is InChI=1S/C28H30F2N2O2/c1-17(2)34-26-13-18(7-12-24(26)30)27(33)23-6-4-5-20-14-25-19(15-28(20,23)3)16-31-32(25)22-10-8-21(29)9-11-22/h7-14,16-17,23,27,33H,4-6,15H2,1-3H3/t23-,27+,28+/m1/s1.
What are the key properties of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-propan-2-yloxyphenyl)methanol?
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-propan-2-yloxyphenyl)methanol has a molecular weight of 464.56 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(4-fluoro-3-propan-2-yloxyphenyl)methanol is sourced from PubChem (CID 58980159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).