(3aS,7aS)-4-[(2-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one

C19H23FN4O — CID 110137828

IUPAC(3aS,7aS)-4-[(2-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESC[C@]12CCN(Cc3ncc[nH]3)[C@H]1CCC(=O)N2Cc1ccccc1F
InChIInChI=1S/C19H23FN4O/c1-19-8-11-23(13-17-21-9-10-22-17)16(19)6-7-18(25)24(19)12-14-4-2-3-5-15(14)20/h2-5,9-10,16H,6-8,11-13H2,1H3,(H,21,22)/t16-,19-/m0/s1
InChIKeyDOYWQTVLUAOMOT-LPHOPBHVSA-N
MW342.42 g/mol
LogP2.70
Rot. Bonds4

About (3aS,7aS)-4-[(2-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one

(3aS,7aS)-4-[(2-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one (PubChem CID 110137828) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is (3aS,7aS)-4-[(2-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aS,7aS)-4-[(2-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
PubChem CID110137828
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name(3aS,7aS)-4-[(2-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESC[C@]12CCN(Cc3ncc[nH]3)[C@H]1CCC(=O)N2Cc1ccccc1F
InChIInChI=1S/C19H23FN4O/c1-19-8-11-23(13-17-21-9-10-22-17)16(19)6-7-18(25)24(19)12-14-4-2-3-5-15(14)20/h2-5,9-10,16H,6-8,11-13H2,1H3,(H,21,22)/t16-,19-/m0/s1
InChIKeyDOYWQTVLUAOMOT-LPHOPBHVSA-N
XLogP2.70
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,7aS)-1-(cyclopentanecarbonyl)-4-[(2-fluorophenyl)methyl]-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 127252480
(3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137227
1-[(2-fluorophenyl)methyl]-3,6,6-trimethylpiperazine-2,5-dione
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(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole
CID 138592499
(3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137209
(3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 110137807
3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 64880374
3-[[4-[2-(2-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
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1-[(2-fluorophenyl)methyl]-4-methylpiperidin-4-amine
CID 82114659
1-[(2-fluorophenyl)methyl]piperidin-4-ol
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(2-fluorophenyl)-[4-(1H-imidazol-2-ylmethylamino)piperidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-4-[(2-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aS,7aS)-4-[(2-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one (CID 110137828) is (3aS,7aS)-4-[(2-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aS,7aS)-4-[(2-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aS,7aS)-4-[(2-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one is C[C@]12CCN(Cc3ncc[nH]3)[C@H]1CCC(=O)N2Cc1ccccc1F.
What is the InChIKey of (3aS,7aS)-4-[(2-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The InChIKey is DOYWQTVLUAOMOT-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-19-8-11-23(13-17-21-9-10-22-17)16(19)6-7-18(25)24(19)12-14-4-2-3-5-15(14)20/h2-5,9-10,16H,6-8,11-13H2,1H3,(H,21,22)/t16-,19-/m0/s1.
What are the key properties of (3aS,7aS)-4-[(2-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
(3aS,7aS)-4-[(2-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one has a molecular weight of 342.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-4-[(2-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 110137828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).