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

C21H27FN2O2 — CID 127252480

IUPAC(3aS,7aS)-1-(cyclopentanecarbonyl)-4-[(2-fluorophenyl)methyl]-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESC[C@]12CCN(C(=O)C3CCCC3)[C@H]1CCC(=O)N2Cc1ccccc1F
InChIInChI=1S/C21H27FN2O2/c1-21-12-13-23(20(26)15-6-2-3-7-15)18(21)10-11-19(25)24(21)14-16-8-4-5-9-17(16)22/h4-5,8-9,15,18H,2-3,6-7,10-14H2,1H3/t18-,21-/m0/s1
InChIKeyMJIMQYYPVDRPEA-RXVVDRJESA-N
MW358.46 g/mol
LogP3.50
Rot. Bonds3

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

(3aS,7aS)-1-(cyclopentanecarbonyl)-4-[(2-fluorophenyl)methyl]-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one (PubChem CID 127252480) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is (3aS,7aS)-1-(cyclopentanecarbonyl)-4-[(2-fluorophenyl)methyl]-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aS,7aS)-1-(cyclopentanecarbonyl)-4-[(2-fluorophenyl)methyl]-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
PubChem CID127252480
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Name(3aS,7aS)-1-(cyclopentanecarbonyl)-4-[(2-fluorophenyl)methyl]-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESC[C@]12CCN(C(=O)C3CCCC3)[C@H]1CCC(=O)N2Cc1ccccc1F
InChIInChI=1S/C21H27FN2O2/c1-21-12-13-23(20(26)15-6-2-3-7-15)18(21)10-11-19(25)24(21)14-16-8-4-5-9-17(16)22/h4-5,8-9,15,18H,2-3,6-7,10-14H2,1H3/t18-,21-/m0/s1
InChIKeyMJIMQYYPVDRPEA-RXVVDRJESA-N
XLogP3.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,7aS)-1-(cyclopentanecarbonyl)-4-[(2-fluorophenyl)methyl]-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one with MolForge

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Related Compounds

(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
(3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 110137807
(3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 175656003
(3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110150625
cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
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1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-(cyclopentanecarbonyl)-4-[(2-fluorophenyl)methyl]-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (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) is (3aS,7aS)-1-(cyclopentanecarbonyl)-4-[(2-fluorophenyl)methyl]-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aS,7aS)-1-(cyclopentanecarbonyl)-4-[(2-fluorophenyl)methyl]-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aS,7aS)-1-(cyclopentanecarbonyl)-4-[(2-fluorophenyl)methyl]-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one is C[C@]12CCN(C(=O)C3CCCC3)[C@H]1CCC(=O)N2Cc1ccccc1F.
What is the InChIKey of (3aS,7aS)-1-(cyclopentanecarbonyl)-4-[(2-fluorophenyl)methyl]-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The InChIKey is MJIMQYYPVDRPEA-RXVVDRJESA-N. The full InChI is InChI=1S/C21H27FN2O2/c1-21-12-13-23(20(26)15-6-2-3-7-15)18(21)10-11-19(25)24(21)14-16-8-4-5-9-17(16)22/h4-5,8-9,15,18H,2-3,6-7,10-14H2,1H3/t18-,21-/m0/s1.
What are the key properties of (3aS,7aS)-1-(cyclopentanecarbonyl)-4-[(2-fluorophenyl)methyl]-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
(3aS,7aS)-1-(cyclopentanecarbonyl)-4-[(2-fluorophenyl)methyl]-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one has a molecular weight of 358.46 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-(cyclopentanecarbonyl)-4-[(2-fluorophenyl)methyl]-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 127252480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).