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

C26H26F2N2O2 — CID 11743740

IUPAC(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol
SMILESCOc1cccc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1F
InChIInChI=1S/C26H26F2N2O2/c1-26-14-16-15-29-30(19-11-9-18(27)10-12-19)22(16)13-17(26)5-3-7-21(26)25(31)20-6-4-8-23(32-2)24(20)28/h4,6,8-13,15,21,25,31H,3,5,7,14H2,1-2H3/t21-,25+,26+/m1/s1
InChIKeyVZFXUUJWALMBCT-NYMACZPPSA-N
MW436.50 g/mol
LogP5.64
Rot. Bonds4

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

(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol (PubChem CID 11743740) has the molecular formula C26H26F2N2O2 and a molecular weight of 436.50 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]-(2-fluoro-3-methoxyphenyl)methanol.

Molecular Properties

Compound Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol
PubChem CID11743740
Molecular FormulaC26H26F2N2O2
Molecular Weight436.50 g/mol
Exact Mass436.20
IUPAC Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol
SMILESCOc1cccc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1F
InChIInChI=1S/C26H26F2N2O2/c1-26-14-16-15-29-30(19-11-9-18(27)10-12-19)22(16)13-17(26)5-3-7-21(26)25(31)20-6-4-8-23(32-2)24(20)28/h4,6,8-13,15,21,25,31H,3,5,7,14H2,1-2H3/t21-,25+,26+/m1/s1
InChIKeyVZFXUUJWALMBCT-NYMACZPPSA-N
XLogP5.64
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.64
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]-(2-fluoro-3-methoxyphenyl)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]-(2-fluoro-3-methoxyphenyl)methanol?
The IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol (CID 11743740) is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)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]-(2-fluoro-3-methoxyphenyl)methanol?
The canonical SMILES for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol is COc1cccc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1F.
What is the InChIKey of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol?
The InChIKey is VZFXUUJWALMBCT-NYMACZPPSA-N. The full InChI is InChI=1S/C26H26F2N2O2/c1-26-14-16-15-29-30(19-11-9-18(27)10-12-19)22(16)13-17(26)5-3-7-21(26)25(31)20-6-4-8-23(32-2)24(20)28/h4,6,8-13,15,21,25,31H,3,5,7,14H2,1-2H3/t21-,25+,26+/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]-(2-fluoro-3-methoxyphenyl)methanol?
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-fluoro-3-methoxyphenyl)methanol has a molecular weight of 436.50 g/mol, XLogP of 5.64, 4 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]-(2-fluoro-3-methoxyphenyl)methanol is sourced from PubChem (CID 11743740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).