(4aS,5S)-1-(4-fluorophenyl)-5-[(E)-2-methoxyethenoxy]-4a-methyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]indazole

C21H25FN2O2 — CID 142958317

IUPAC(4aS,5S)-1-(4-fluorophenyl)-5-[(E)-2-methoxyethenoxy]-4a-methyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]indazole
SMILESCO/C=C/O[C@H]1CCCC2Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C21H25FN2O2/c1-21-13-15-14-23-24(18-8-6-17(22)7-9-18)19(15)12-16(21)4-3-5-20(21)26-11-10-25-2/h6-11,14,16,20H,3-5,12-13H2,1-2H3/b11-10+/t16?,20-,21-/m0/s1
InChIKeyPJUDXAKVXLXLKS-JXPXIWAFSA-N
MW356.44 g/mol
LogP4.42
Rot. Bonds4

About (4aS,5S)-1-(4-fluorophenyl)-5-[(E)-2-methoxyethenoxy]-4a-methyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]indazole

(4aS,5S)-1-(4-fluorophenyl)-5-[(E)-2-methoxyethenoxy]-4a-methyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]indazole (PubChem CID 142958317) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is (4aS,5S)-1-(4-fluorophenyl)-5-[(E)-2-methoxyethenoxy]-4a-methyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]indazole.

Molecular Properties

Compound Name(4aS,5S)-1-(4-fluorophenyl)-5-[(E)-2-methoxyethenoxy]-4a-methyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]indazole
PubChem CID142958317
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name(4aS,5S)-1-(4-fluorophenyl)-5-[(E)-2-methoxyethenoxy]-4a-methyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]indazole
SMILESCO/C=C/O[C@H]1CCCC2Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C21H25FN2O2/c1-21-13-15-14-23-24(18-8-6-17(22)7-9-18)19(15)12-16(21)4-3-5-20(21)26-11-10-25-2/h6-11,14,16,20H,3-5,12-13H2,1-2H3/b11-10+/t16?,20-,21-/m0/s1
InChIKeyPJUDXAKVXLXLKS-JXPXIWAFSA-N
XLogP4.42
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-1-(4-fluorophenyl)-5-[(E)-2-methoxyethenoxy]-4a-methyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]indazole?
The IUPAC name of (4aS,5S)-1-(4-fluorophenyl)-5-[(E)-2-methoxyethenoxy]-4a-methyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]indazole (CID 142958317) is (4aS,5S)-1-(4-fluorophenyl)-5-[(E)-2-methoxyethenoxy]-4a-methyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]indazole.
What is the SMILES notation for (4aS,5S)-1-(4-fluorophenyl)-5-[(E)-2-methoxyethenoxy]-4a-methyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]indazole?
The canonical SMILES for (4aS,5S)-1-(4-fluorophenyl)-5-[(E)-2-methoxyethenoxy]-4a-methyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]indazole is CO/C=C/O[C@H]1CCCC2Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of (4aS,5S)-1-(4-fluorophenyl)-5-[(E)-2-methoxyethenoxy]-4a-methyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]indazole?
The InChIKey is PJUDXAKVXLXLKS-JXPXIWAFSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-21-13-15-14-23-24(18-8-6-17(22)7-9-18)19(15)12-16(21)4-3-5-20(21)26-11-10-25-2/h6-11,14,16,20H,3-5,12-13H2,1-2H3/b11-10+/t16?,20-,21-/m0/s1.
What are the key properties of (4aS,5S)-1-(4-fluorophenyl)-5-[(E)-2-methoxyethenoxy]-4a-methyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]indazole?
(4aS,5S)-1-(4-fluorophenyl)-5-[(E)-2-methoxyethenoxy]-4a-methyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]indazole has a molecular weight of 356.44 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-1-(4-fluorophenyl)-5-[(E)-2-methoxyethenoxy]-4a-methyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]indazole is sourced from PubChem (CID 142958317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).