(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole

C25H29FN2O — CID 58713684

IUPAC(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole
SMILESC=CC[C@]1(OCC(=C)C)CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C25H29FN2O/c1-5-12-25(29-17-18(2)3)13-6-7-20-14-23-19(15-24(20,25)4)16-27-28(23)22-10-8-21(26)9-11-22/h5,8-11,14,16H,1-2,6-7,12-13,15,17H2,3-4H3/t24-,25-/m0/s1
InChIKeyWTNCNDGACSBZSL-DQEYMECFSA-N
MW392.52 g/mol
LogP6.05
Rot. Bonds6

About (4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole

(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole (PubChem CID 58713684) has the molecular formula C25H29FN2O and a molecular weight of 392.52 g/mol. Its IUPAC name is (4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole.

Molecular Properties

Compound Name(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole
PubChem CID58713684
Molecular FormulaC25H29FN2O
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole
SMILESC=CC[C@]1(OCC(=C)C)CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C25H29FN2O/c1-5-12-25(29-17-18(2)3)13-6-7-20-14-23-19(15-24(20,25)4)16-27-28(23)22-10-8-21(26)9-11-22/h5,8-11,14,16H,1-2,6-7,12-13,15,17H2,3-4H3/t24-,25-/m0/s1
InChIKeyWTNCNDGACSBZSL-DQEYMECFSA-N
XLogP6.05
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole?
The IUPAC name of (4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole (CID 58713684) is (4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole.
What is the SMILES notation for (4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole?
The canonical SMILES for (4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole is C=CC[C@]1(OCC(=C)C)CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of (4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole?
The InChIKey is WTNCNDGACSBZSL-DQEYMECFSA-N. The full InChI is InChI=1S/C25H29FN2O/c1-5-12-25(29-17-18(2)3)13-6-7-20-14-23-19(15-24(20,25)4)16-27-28(23)22-10-8-21(26)9-11-22/h5,8-11,14,16H,1-2,6-7,12-13,15,17H2,3-4H3/t24-,25-/m0/s1.
What are the key properties of (4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole?
(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole has a molecular weight of 392.52 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole is sourced from PubChem (CID 58713684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).