(8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine

C27H35FN2O2 — CID 145386408

IUPAC(8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine
SMILESC=Cc1ccc(-c2cccc(F)c2)cn1.CC1OC(=O)C2CC3CCCC[C@H]3CC12.CN
InChIInChI=1S/C13H10FN.C13H20O2.CH5N/c1-2-13-7-6-11(9-15-13)10-4-3-5-12(14)8-10;1-8-11-6-9-4-2-3-5-10(9)7-12(11)13(14)15-8;1-2/h2-9H,1H2;8-12H,2-7H2,1H3;2H2,1H3/t;8?,9-,10?,11?,12?;/m.0./s1
InChIKeyHLECXXOKAAVMIA-QEFGGFRVSA-N
MW438.59 g/mol
LogP5.87
Rot. Bonds2

About (8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine

(8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine (PubChem CID 145386408) has the molecular formula C27H35FN2O2 and a molecular weight of 438.59 g/mol. Its IUPAC name is (8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine.

Molecular Properties

Compound Name(8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine
PubChem CID145386408
Molecular FormulaC27H35FN2O2
Molecular Weight438.59 g/mol
Exact Mass438.27
IUPAC Name(8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine
SMILESC=Cc1ccc(-c2cccc(F)c2)cn1.CC1OC(=O)C2CC3CCCC[C@H]3CC12.CN
InChIInChI=1S/C13H10FN.C13H20O2.CH5N/c1-2-13-7-6-11(9-15-13)10-4-3-5-12(14)8-10;1-8-11-6-9-4-2-3-5-10(9)7-12(11)13(14)15-8;1-2/h2-9H,1H2;8-12H,2-7H2,1H3;2H2,1H3/t;8?,9-,10?,11?,12?;/m.0./s1
InChIKeyHLECXXOKAAVMIA-QEFGGFRVSA-N
XLogP5.87
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine?
The IUPAC name of (8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine (CID 145386408) is (8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine.
What is the SMILES notation for (8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine?
The canonical SMILES for (8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine is C=Cc1ccc(-c2cccc(F)c2)cn1.CC1OC(=O)C2CC3CCCC[C@H]3CC12.CN.
What is the InChIKey of (8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine?
The InChIKey is HLECXXOKAAVMIA-QEFGGFRVSA-N. The full InChI is InChI=1S/C13H10FN.C13H20O2.CH5N/c1-2-13-7-6-11(9-15-13)10-4-3-5-12(14)8-10;1-8-11-6-9-4-2-3-5-10(9)7-12(11)13(14)15-8;1-2/h2-9H,1H2;8-12H,2-7H2,1H3;2H2,1H3/t;8?,9-,10?,11?,12?;/m.0./s1.
What are the key properties of (8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine?
(8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine has a molecular weight of 438.59 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine is sourced from PubChem (CID 145386408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).