1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone

C19H25FN2O3 — CID 110156400

IUPAC1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone
SMILESCC(=O)N1[C@H]2CCN(C(=O)Cc3ccc(F)cc3)C[C@@H]2C[C@]1(C)CO
InChIInChI=1S/C19H25FN2O3/c1-13(24)22-17-7-8-21(11-15(17)10-19(22,2)12-23)18(25)9-14-3-5-16(20)6-4-14/h3-6,15,17,23H,7-12H2,1-2H3/t15-,17-,19+/m0/s1
InChIKeyABJVQFJNHSJFPC-VDZJLULYSA-N
MW348.42 g/mol
LogP1.59
Rot. Bonds3

About 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone

1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 110156400) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone
PubChem CID110156400
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone
SMILESCC(=O)N1[C@H]2CCN(C(=O)Cc3ccc(F)cc3)C[C@@H]2C[C@]1(C)CO
InChIInChI=1S/C19H25FN2O3/c1-13(24)22-17-7-8-21(11-15(17)10-19(22,2)12-23)18(25)9-14-3-5-16(20)6-4-14/h3-6,15,17,23H,7-12H2,1-2H3/t15-,17-,19+/m0/s1
InChIKeyABJVQFJNHSJFPC-VDZJLULYSA-N
XLogP1.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone (CID 110156400) is 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone is CC(=O)N1[C@H]2CCN(C(=O)Cc3ccc(F)cc3)C[C@@H]2C[C@]1(C)CO.
What is the InChIKey of 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is ABJVQFJNHSJFPC-VDZJLULYSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-13(24)22-17-7-8-21(11-15(17)10-19(22,2)12-23)18(25)9-14-3-5-16(20)6-4-14/h3-6,15,17,23H,7-12H2,1-2H3/t15-,17-,19+/m0/s1.
What are the key properties of 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone?
1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 348.42 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 110156400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).