3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one

C21H23FN2O4 — CID 172657136

IUPAC3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
SMILESCc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C21H23FN2O4/c1-14-6-8-24(17-4-2-16(22)3-5-17)20(27)18(14)19(26)23-10-15-7-9-28-13-21(15,11-23)12-25/h2-6,8,15,25H,7,9-13H2,1H3/t15-,21+/m0/s1
InChIKeyOIDFYDHOUXIXKT-YCRPNKLZSA-N
MW386.42 g/mol
LogP1.76
Rot. Bonds3

About 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one

3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one (PubChem CID 172657136) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
PubChem CID172657136
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
SMILESCc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C21H23FN2O4/c1-14-6-8-24(17-4-2-16(22)3-5-17)20(27)18(14)19(26)23-10-15-7-9-28-13-21(15,11-23)12-25/h2-6,8,15,25H,7,9-13H2,1H3/t15-,21+/m0/s1
InChIKeyOIDFYDHOUXIXKT-YCRPNKLZSA-N
XLogP1.76
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one?
The IUPAC name of 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one (CID 172657136) is 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one.
What is the SMILES notation for 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one?
The canonical SMILES for 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one is Cc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)N1C[C@@H]2CCOC[C@]2(CO)C1.
What is the InChIKey of 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one?
The InChIKey is OIDFYDHOUXIXKT-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-14-6-8-24(17-4-2-16(22)3-5-17)20(27)18(14)19(26)23-10-15-7-9-28-13-21(15,11-23)12-25/h2-6,8,15,25H,7,9-13H2,1H3/t15-,21+/m0/s1.
What are the key properties of 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one?
3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one has a molecular weight of 386.42 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one is sourced from PubChem (CID 172657136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).