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

C24H29FN2O — CID 10474916

IUPAC(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-cyclopentylmethanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)C1CCCC1
InChIInChI=1S/C24H29FN2O/c1-24-14-17-15-26-27(20-11-9-19(25)10-12-20)22(17)13-18(24)7-4-8-21(24)23(28)16-5-2-3-6-16/h9-13,15-16,21,23,28H,2-8,14H2,1H3/t21-,23+,24+/m1/s1
InChIKeyNLRXGPDDNSKSQO-NHTMILBNSA-N
MW380.51 g/mol
LogP5.31
Rot. Bonds3

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

(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-cyclopentylmethanol (PubChem CID 10474916) has the molecular formula C24H29FN2O and a molecular weight of 380.51 g/mol. Its IUPAC name is (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-cyclopentylmethanol.

Molecular Properties

Compound Name(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-cyclopentylmethanol
PubChem CID10474916
Molecular FormulaC24H29FN2O
Molecular Weight380.51 g/mol
Exact Mass380.23
IUPAC Name(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-cyclopentylmethanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)C1CCCC1
InChIInChI=1S/C24H29FN2O/c1-24-14-17-15-26-27(20-11-9-19(25)10-12-20)22(17)13-18(24)7-4-8-21(24)23(28)16-5-2-3-6-16/h9-13,15-16,21,23,28H,2-8,14H2,1H3/t21-,23+,24+/m1/s1
InChIKeyNLRXGPDDNSKSQO-NHTMILBNSA-N
XLogP5.31
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-cyclopentylmethanol?
The IUPAC name of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-cyclopentylmethanol (CID 10474916) is (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-cyclopentylmethanol.
What is the SMILES notation for (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-cyclopentylmethanol?
The canonical SMILES for (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-cyclopentylmethanol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)C1CCCC1.
What is the InChIKey of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-cyclopentylmethanol?
The InChIKey is NLRXGPDDNSKSQO-NHTMILBNSA-N. The full InChI is InChI=1S/C24H29FN2O/c1-24-14-17-15-26-27(20-11-9-19(25)10-12-20)22(17)13-18(24)7-4-8-21(24)23(28)16-5-2-3-6-16/h9-13,15-16,21,23,28H,2-8,14H2,1H3/t21-,23+,24+/m1/s1.
What are the key properties of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-cyclopentylmethanol?
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-cyclopentylmethanol has a molecular weight of 380.51 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-cyclopentylmethanol is sourced from PubChem (CID 10474916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).