(4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one

C15H21FN4O2 — CID 162631691

IUPAC(4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
SMILESCOc1nc(N(C)[C@H]2C[C@H]3CC(=O)N(C)C[C@H]3C2)ncc1F
InChIInChI=1S/C15H21FN4O2/c1-19-8-10-5-11(4-9(10)6-13(19)21)20(2)15-17-7-12(16)14(18-15)22-3/h7,9-11H,4-6,8H2,1-3H3/t9-,10+,11-/m0/s1
InChIKeyOONWYLIUIJHNDQ-AXFHLTTASA-N
MW308.36 g/mol
LogP1.32
Rot. Bonds3

About (4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one

(4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one (PubChem CID 162631691) has the molecular formula C15H21FN4O2 and a molecular weight of 308.36 g/mol. Its IUPAC name is (4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one.

Molecular Properties

Compound Name(4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
PubChem CID162631691
Molecular FormulaC15H21FN4O2
Molecular Weight308.36 g/mol
Exact Mass308.16
IUPAC Name(4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
SMILESCOc1nc(N(C)[C@H]2C[C@H]3CC(=O)N(C)C[C@H]3C2)ncc1F
InChIInChI=1S/C15H21FN4O2/c1-19-8-10-5-11(4-9(10)6-13(19)21)20(2)15-17-7-12(16)14(18-15)22-3/h7,9-11H,4-6,8H2,1-3H3/t9-,10+,11-/m0/s1
InChIKeyOONWYLIUIJHNDQ-AXFHLTTASA-N
XLogP1.32
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The IUPAC name of (4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one (CID 162631691) is (4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one.
What is the SMILES notation for (4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The canonical SMILES for (4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one is COc1nc(N(C)[C@H]2C[C@H]3CC(=O)N(C)C[C@H]3C2)ncc1F.
What is the InChIKey of (4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The InChIKey is OONWYLIUIJHNDQ-AXFHLTTASA-N. The full InChI is InChI=1S/C15H21FN4O2/c1-19-8-10-5-11(4-9(10)6-13(19)21)20(2)15-17-7-12(16)14(18-15)22-3/h7,9-11H,4-6,8H2,1-3H3/t9-,10+,11-/m0/s1.
What are the key properties of (4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
(4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one has a molecular weight of 308.36 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,7aS)-6-[(5-fluoro-4-methoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one is sourced from PubChem (CID 162631691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).