1-[(3S,3aS,6R,7R,9aS)-6-fluoro-3a-methyl-7-[(E)-prop-1-enyl]-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(4,5,6,7-tetrahydroindazol-1-yl)ethanone

C29H43FN2O — CID 155395209

IUPAC1-[(3S,3aS,6R,7R,9aS)-6-fluoro-3a-methyl-7-[(E)-prop-1-enyl]-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(4,5,6,7-tetrahydroindazol-1-yl)ethanone
SMILESC/C=C/[C@H]1CC[C@H]2C3CC[C@H](C(=O)Cn4ncc5c4CCCC5)[C@@]3(C)CCC2[C@@]1(F)CCC
InChIInChI=1S/C29H43FN2O/c1-4-8-21-11-12-22-23-13-14-25(28(23,3)17-15-24(22)29(21,30)16-5-2)27(33)19-32-26-10-7-6-9-20(26)18-31-32/h4,8,18,21-25H,5-7,9-17,19H2,1-3H3/b8-4+/t21-,22-,23?,24?,25+,28-,29+/m0/s1
InChIKeyZWURMAYDIWHLPB-SKZADRRKSA-N
MW454.67 g/mol
LogP6.88
Rot. Bonds6

About 1-[(3S,3aS,6R,7R,9aS)-6-fluoro-3a-methyl-7-[(E)-prop-1-enyl]-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(4,5,6,7-tetrahydroindazol-1-yl)ethanone

1-[(3S,3aS,6R,7R,9aS)-6-fluoro-3a-methyl-7-[(E)-prop-1-enyl]-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(4,5,6,7-tetrahydroindazol-1-yl)ethanone (PubChem CID 155395209) has the molecular formula C29H43FN2O and a molecular weight of 454.67 g/mol. Its IUPAC name is 1-[(3S,3aS,6R,7R,9aS)-6-fluoro-3a-methyl-7-[(E)-prop-1-enyl]-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(4,5,6,7-tetrahydroindazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,6R,7R,9aS)-6-fluoro-3a-methyl-7-[(E)-prop-1-enyl]-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(4,5,6,7-tetrahydroindazol-1-yl)ethanone
PubChem CID155395209
Molecular FormulaC29H43FN2O
Molecular Weight454.67 g/mol
Exact Mass454.34
IUPAC Name1-[(3S,3aS,6R,7R,9aS)-6-fluoro-3a-methyl-7-[(E)-prop-1-enyl]-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(4,5,6,7-tetrahydroindazol-1-yl)ethanone
SMILESC/C=C/[C@H]1CC[C@H]2C3CC[C@H](C(=O)Cn4ncc5c4CCCC5)[C@@]3(C)CCC2[C@@]1(F)CCC
InChIInChI=1S/C29H43FN2O/c1-4-8-21-11-12-22-23-13-14-25(28(23,3)17-15-24(22)29(21,30)16-5-2)27(33)19-32-26-10-7-6-9-20(26)18-31-32/h4,8,18,21-25H,5-7,9-17,19H2,1-3H3/b8-4+/t21-,22-,23?,24?,25+,28-,29+/m0/s1
InChIKeyZWURMAYDIWHLPB-SKZADRRKSA-N
XLogP6.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.67
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3S,3aS,6R,7R,9aS)-6-fluoro-3a-methyl-7-[(E)-prop-1-enyl]-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(4,5,6,7-tetrahydroindazol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,6R,7R,9aS)-6-fluoro-3a-methyl-7-[(E)-prop-1-enyl]-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(4,5,6,7-tetrahydroindazol-1-yl)ethanone?
The IUPAC name of 1-[(3S,3aS,6R,7R,9aS)-6-fluoro-3a-methyl-7-[(E)-prop-1-enyl]-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(4,5,6,7-tetrahydroindazol-1-yl)ethanone (CID 155395209) is 1-[(3S,3aS,6R,7R,9aS)-6-fluoro-3a-methyl-7-[(E)-prop-1-enyl]-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(4,5,6,7-tetrahydroindazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3S,3aS,6R,7R,9aS)-6-fluoro-3a-methyl-7-[(E)-prop-1-enyl]-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(4,5,6,7-tetrahydroindazol-1-yl)ethanone?
The canonical SMILES for 1-[(3S,3aS,6R,7R,9aS)-6-fluoro-3a-methyl-7-[(E)-prop-1-enyl]-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(4,5,6,7-tetrahydroindazol-1-yl)ethanone is C/C=C/[C@H]1CC[C@H]2C3CC[C@H](C(=O)Cn4ncc5c4CCCC5)[C@@]3(C)CCC2[C@@]1(F)CCC.
What is the InChIKey of 1-[(3S,3aS,6R,7R,9aS)-6-fluoro-3a-methyl-7-[(E)-prop-1-enyl]-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(4,5,6,7-tetrahydroindazol-1-yl)ethanone?
The InChIKey is ZWURMAYDIWHLPB-SKZADRRKSA-N. The full InChI is InChI=1S/C29H43FN2O/c1-4-8-21-11-12-22-23-13-14-25(28(23,3)17-15-24(22)29(21,30)16-5-2)27(33)19-32-26-10-7-6-9-20(26)18-31-32/h4,8,18,21-25H,5-7,9-17,19H2,1-3H3/b8-4+/t21-,22-,23?,24?,25+,28-,29+/m0/s1.
What are the key properties of 1-[(3S,3aS,6R,7R,9aS)-6-fluoro-3a-methyl-7-[(E)-prop-1-enyl]-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(4,5,6,7-tetrahydroindazol-1-yl)ethanone?
1-[(3S,3aS,6R,7R,9aS)-6-fluoro-3a-methyl-7-[(E)-prop-1-enyl]-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(4,5,6,7-tetrahydroindazol-1-yl)ethanone has a molecular weight of 454.67 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,6R,7R,9aS)-6-fluoro-3a-methyl-7-[(E)-prop-1-enyl]-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(4,5,6,7-tetrahydroindazol-1-yl)ethanone is sourced from PubChem (CID 155395209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).