N-[(4R,5S)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide

C18H27FN4O4 — CID 137338886

About N-[(4R,5S)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide

N-[(4R,5S)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide (PubChem CID 137338886) has the molecular formula C18H27FN4O4 and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[(4R,5S)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[(4R,5S)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
• PubChem CID: 137338886
• Molecular Formula: C18H27FN4O4
• Molecular Weight: 382.44 g/mol
• Exact Mass: 382.20
• IUPAC Name: N-[(4R,5S)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
• SMILES: CCC(=O)N[C@]1(C)CCOC2(CCN(c3ncc(F)c(OC)n3)CC2)[C@H]1O
• InChI: InChI=1S/C18H27FN4O4/c1-4-13(24)22-17(2)7-10-27-18(15(17)25)5-8-23(9-6-18)16-20-11-12(19)14(21-16)26-3/h11,15,25H,4-10H2,1-3H3,(H,22,24)/t15-,17+/m0/s1
• InChIKey: YBULFWCLUVWJIH-DOTOQJQBSA-N
• XLogP: 1.03
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.44
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?

The IUPAC name of N-[(4R,5S)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide (CID 137338886) is N-[(4R,5S)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide.

What is the SMILES notation for N-[(4R,5S)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?

The canonical SMILES for N-[(4R,5S)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide is CCC(=O)N[C@]1(C)CCOC2(CCN(c3ncc(F)c(OC)n3)CC2)[C@H]1O.

What is the InChIKey of N-[(4R,5S)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?

The InChIKey is YBULFWCLUVWJIH-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H27FN4O4/c1-4-13(24)22-17(2)7-10-27-18(15(17)25)5-8-23(9-6-18)16-20-11-12(19)14(21-16)26-3/h11,15,25H,4-10H2,1-3H3,(H,22,24)/t15-,17+/m0/s1.

What are the key properties of N-[(4R,5S)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?

N-[(4R,5S)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide has a molecular weight of 382.44 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,5S)-9-(5-fluoro-4-methoxypyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide is sourced from PubChem (CID 137338886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).