(1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide

C18H26FN3O2 — CID 97459773

IUPAC(1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide
SMILESCN(C)C[C@H]1OC[C@@H]2CN(C(=O)NCc3cccc(F)c3)CC[C@@H]21
InChIInChI=1S/C18H26FN3O2/c1-21(2)11-17-16-6-7-22(10-14(16)12-24-17)18(23)20-9-13-4-3-5-15(19)8-13/h3-5,8,14,16-17H,6-7,9-12H2,1-2H3,(H,20,23)/t14-,16-,17+/m0/s1
InChIKeyJPWVMETWNITRAL-BHYGNILZSA-N
MW335.42 g/mol
LogP1.93
Rot. Bonds4

About (1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide

(1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide (PubChem CID 97459773) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is (1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name(1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide
PubChem CID97459773
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name(1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide
SMILESCN(C)C[C@H]1OC[C@@H]2CN(C(=O)NCc3cccc(F)c3)CC[C@@H]21
InChIInChI=1S/C18H26FN3O2/c1-21(2)11-17-16-6-7-22(10-14(16)12-24-17)18(23)20-9-13-4-3-5-15(19)8-13/h3-5,8,14,16-17H,6-7,9-12H2,1-2H3,(H,20,23)/t14-,16-,17+/m0/s1
InChIKeyJPWVMETWNITRAL-BHYGNILZSA-N
XLogP1.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide?
The IUPAC name of (1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide (CID 97459773) is (1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide.
What is the SMILES notation for (1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide?
The canonical SMILES for (1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide is CN(C)C[C@H]1OC[C@@H]2CN(C(=O)NCc3cccc(F)c3)CC[C@@H]21.
What is the InChIKey of (1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide?
The InChIKey is JPWVMETWNITRAL-BHYGNILZSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-21(2)11-17-16-6-7-22(10-14(16)12-24-17)18(23)20-9-13-4-3-5-15(19)8-13/h3-5,8,14,16-17H,6-7,9-12H2,1-2H3,(H,20,23)/t14-,16-,17+/m0/s1.
What are the key properties of (1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide?
(1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide has a molecular weight of 335.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide is sourced from PubChem (CID 97459773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).