(3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride

C15H19ClFN3O2 — CID 155862206

IUPAC(3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride
SMILESCC(=O)N1C[C@H]2CCN(Cc3cccnc3)C(=O)[C@@]2(F)C1.Cl
InChIInChI=1S/C15H18FN3O2.ClH/c1-11(20)19-9-13-4-6-18(14(21)15(13,16)10-19)8-12-3-2-5-17-7-12;/h2-3,5,7,13H,4,6,8-10H2,1H3;1H/t13-,15-;/m1./s1
InChIKeyXXUBUZPYIIQXLH-SWYZXDRTSA-N
MW327.79 g/mol
LogP1.42
Rot. Bonds2

About (3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride

(3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride (PubChem CID 155862206) has the molecular formula C15H19ClFN3O2 and a molecular weight of 327.79 g/mol. Its IUPAC name is (3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride.

Molecular Properties

Compound Name(3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride
PubChem CID155862206
Molecular FormulaC15H19ClFN3O2
Molecular Weight327.79 g/mol
Exact Mass327.11
IUPAC Name(3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride
SMILESCC(=O)N1C[C@H]2CCN(Cc3cccnc3)C(=O)[C@@]2(F)C1.Cl
InChIInChI=1S/C15H18FN3O2.ClH/c1-11(20)19-9-13-4-6-18(14(21)15(13,16)10-19)8-12-3-2-5-17-7-12;/h2-3,5,7,13H,4,6,8-10H2,1H3;1H/t13-,15-;/m1./s1
InChIKeyXXUBUZPYIIQXLH-SWYZXDRTSA-N
XLogP1.42
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride with MolForge

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Related Compounds

(4S,5S)-2-acetyl-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
CID 155866614
1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone
CID 124875248
(5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131687799
7-(3,3-dimethylbutanoyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97472911
(5S)-7-acetyl-2-ethyl-10-(pyridin-3-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360175
4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-2-one
CID 117013986
(6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 95804985
3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 91925976
(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124893271
8-cyclopropylsulfonyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155853425
4-pyridin-3-yl-2-(pyridin-3-ylmethyl)-9-(pyridin-4-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 155834498
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CID 98896665

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride?
The IUPAC name of (3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride (CID 155862206) is (3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride.
What is the SMILES notation for (3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride?
The canonical SMILES for (3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride is CC(=O)N1C[C@H]2CCN(Cc3cccnc3)C(=O)[C@@]2(F)C1.Cl.
What is the InChIKey of (3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride?
The InChIKey is XXUBUZPYIIQXLH-SWYZXDRTSA-N. The full InChI is InChI=1S/C15H18FN3O2.ClH/c1-11(20)19-9-13-4-6-18(14(21)15(13,16)10-19)8-12-3-2-5-17-7-12;/h2-3,5,7,13H,4,6,8-10H2,1H3;1H/t13-,15-;/m1./s1.
What are the key properties of (3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride?
(3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride has a molecular weight of 327.79 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride is sourced from PubChem (CID 155862206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).