(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-cyclopropylpropan-1-ol

C24H29FN2O — CID 11269006

IUPAC(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-cyclopropylpropan-1-ol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)CCC1CC1
InChIInChI=1S/C24H29FN2O/c1-24-14-17-15-26-27(20-10-8-19(25)9-11-20)22(17)13-18(24)3-2-4-21(24)23(28)12-7-16-5-6-16/h8-11,13,15-16,21,23,28H,2-7,12,14H2,1H3/t21-,23+,24+/m1/s1
InChIKeyDRQINICDMNYWNJ-NHTMILBNSA-N
MW380.51 g/mol
LogP5.31
Rot. Bonds5

About (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-cyclopropylpropan-1-ol

(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-cyclopropylpropan-1-ol (PubChem CID 11269006) has the molecular formula C24H29FN2O and a molecular weight of 380.51 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]-3-cyclopropylpropan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-cyclopropylpropan-1-ol
PubChem CID11269006
Molecular FormulaC24H29FN2O
Molecular Weight380.51 g/mol
Exact Mass380.23
IUPAC Name(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-cyclopropylpropan-1-ol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)CCC1CC1
InChIInChI=1S/C24H29FN2O/c1-24-14-17-15-26-27(20-10-8-19(25)9-11-20)22(17)13-18(24)3-2-4-21(24)23(28)12-7-16-5-6-16/h8-11,13,15-16,21,23,28H,2-7,12,14H2,1H3/t21-,23+,24+/m1/s1
InChIKeyDRQINICDMNYWNJ-NHTMILBNSA-N
XLogP5.31
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

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

Analyze (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-cyclopropylpropan-1-ol 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]-3-cyclopropylpropan-1-ol?
The IUPAC name of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-cyclopropylpropan-1-ol (CID 11269006) is (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-cyclopropylpropan-1-ol.
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]-3-cyclopropylpropan-1-ol?
The canonical SMILES for (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-cyclopropylpropan-1-ol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)CCC1CC1.
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]-3-cyclopropylpropan-1-ol?
The InChIKey is DRQINICDMNYWNJ-NHTMILBNSA-N. The full InChI is InChI=1S/C24H29FN2O/c1-24-14-17-15-26-27(20-10-8-19(25)9-11-20)22(17)13-18(24)3-2-4-21(24)23(28)12-7-16-5-6-16/h8-11,13,15-16,21,23,28H,2-7,12,14H2,1H3/t21-,23+,24+/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]-3-cyclopropylpropan-1-ol?
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-cyclopropylpropan-1-ol has a molecular weight of 380.51 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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]-3-cyclopropylpropan-1-ol is sourced from PubChem (CID 11269006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).