(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol

C27H28F2N2O2 — CID 142819626

IUPAC(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol
SMILESCOc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(C)cc4)C[C@@]32C)cc(F)c1F
InChIInChI=1S/C27H28F2N2O2/c1-16-7-9-20(10-8-16)31-23-13-19-5-4-6-21(27(19,2)14-18(23)15-30-31)26(32)17-11-22(28)25(29)24(12-17)33-3/h7-13,15,21,26,32H,4-6,14H2,1-3H3/t21-,26+,27+/m1/s1
InChIKeyIEHMKTVARCQJKJ-AIGMYPEUSA-N
MW450.53 g/mol
LogP5.95
Rot. Bonds4

About (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol

(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol (PubChem CID 142819626) has the molecular formula C27H28F2N2O2 and a molecular weight of 450.53 g/mol. Its IUPAC name is (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol.

Molecular Properties

Compound Name(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol
PubChem CID142819626
Molecular FormulaC27H28F2N2O2
Molecular Weight450.53 g/mol
Exact Mass450.21
IUPAC Name(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol
SMILESCOc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(C)cc4)C[C@@]32C)cc(F)c1F
InChIInChI=1S/C27H28F2N2O2/c1-16-7-9-20(10-8-16)31-23-13-19-5-4-6-21(27(19,2)14-18(23)15-30-31)26(32)17-11-22(28)25(29)24(12-17)33-3/h7-13,15,21,26,32H,4-6,14H2,1-3H3/t21-,26+,27+/m1/s1
InChIKeyIEHMKTVARCQJKJ-AIGMYPEUSA-N
XLogP5.95
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 ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol?
The IUPAC name of (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol (CID 142819626) is (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol.
What is the SMILES notation for (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol?
The canonical SMILES for (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol is COc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(C)cc4)C[C@@]32C)cc(F)c1F.
What is the InChIKey of (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol?
The InChIKey is IEHMKTVARCQJKJ-AIGMYPEUSA-N. The full InChI is InChI=1S/C27H28F2N2O2/c1-16-7-9-20(10-8-16)31-23-13-19-5-4-6-21(27(19,2)14-18(23)15-30-31)26(32)17-11-22(28)25(29)24(12-17)33-3/h7-13,15,21,26,32H,4-6,14H2,1-3H3/t21-,26+,27+/m1/s1.
What are the key properties of (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol?
(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol has a molecular weight of 450.53 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol is sourced from PubChem (CID 142819626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).