(3aS,7aS)-2-[(2,6-difluoro-3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one

C15H18F2N2O — CID 139599039

IUPAC(3aS,7aS)-2-[(2,6-difluoro-3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
SMILESCc1ccc(F)c(CN2C[C@H]3CC(=O)NC[C@H]3C2)c1F
InChIInChI=1S/C15H18F2N2O/c1-9-2-3-13(16)12(15(9)17)8-19-6-10-4-14(20)18-5-11(10)7-19/h2-3,10-11H,4-8H2,1H3,(H,18,20)/t10-,11+/m1/s1
InChIKeyHGNFCDVYRNPBPN-MNOVXSKESA-N
MW280.32 g/mol
LogP1.84
Rot. Bonds2

About (3aS,7aS)-2-[(2,6-difluoro-3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one

(3aS,7aS)-2-[(2,6-difluoro-3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one (PubChem CID 139599039) has the molecular formula C15H18F2N2O and a molecular weight of 280.32 g/mol. Its IUPAC name is (3aS,7aS)-2-[(2,6-difluoro-3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one.

Molecular Properties

Compound Name(3aS,7aS)-2-[(2,6-difluoro-3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
PubChem CID139599039
Molecular FormulaC15H18F2N2O
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(3aS,7aS)-2-[(2,6-difluoro-3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
SMILESCc1ccc(F)c(CN2C[C@H]3CC(=O)NC[C@H]3C2)c1F
InChIInChI=1S/C15H18F2N2O/c1-9-2-3-13(16)12(15(9)17)8-19-6-10-4-14(20)18-5-11(10)7-19/h2-3,10-11H,4-8H2,1H3,(H,18,20)/t10-,11+/m1/s1
InChIKeyHGNFCDVYRNPBPN-MNOVXSKESA-N
XLogP1.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,7aS)-2-[(2,6-difluoro-3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(2,6-difluoro-3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The IUPAC name of (3aS,7aS)-2-[(2,6-difluoro-3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one (CID 139599039) is (3aS,7aS)-2-[(2,6-difluoro-3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one.
What is the SMILES notation for (3aS,7aS)-2-[(2,6-difluoro-3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The canonical SMILES for (3aS,7aS)-2-[(2,6-difluoro-3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one is Cc1ccc(F)c(CN2C[C@H]3CC(=O)NC[C@H]3C2)c1F.
What is the InChIKey of (3aS,7aS)-2-[(2,6-difluoro-3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The InChIKey is HGNFCDVYRNPBPN-MNOVXSKESA-N. The full InChI is InChI=1S/C15H18F2N2O/c1-9-2-3-13(16)12(15(9)17)8-19-6-10-4-14(20)18-5-11(10)7-19/h2-3,10-11H,4-8H2,1H3,(H,18,20)/t10-,11+/m1/s1.
What are the key properties of (3aS,7aS)-2-[(2,6-difluoro-3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
(3aS,7aS)-2-[(2,6-difluoro-3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one has a molecular weight of 280.32 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(2,6-difluoro-3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one is sourced from PubChem (CID 139599039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).