6-[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)-2-methylpyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one

C18H18F2N4O3 — CID 175815698

IUPAC6-[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)-2-methylpyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one
SMILESC[C@@]1(COc2ncc3c(n2)CNC(=O)O3)C[C@@H](F)CN1c1ccc(F)cc1
InChIInChI=1S/C18H18F2N4O3/c1-18(6-12(20)9-24(18)13-4-2-11(19)3-5-13)10-26-16-21-8-15-14(23-16)7-22-17(25)27-15/h2-5,8,12H,6-7,9-10H2,1H3,(H,22,25)/t12-,18+/m1/s1
InChIKeySVOAOYSORDKHNX-XIKOKIGWSA-N
MW376.36 g/mol
LogP2.60
Rot. Bonds4

About 6-[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)-2-methylpyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one

6-[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)-2-methylpyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one (PubChem CID 175815698) has the molecular formula C18H18F2N4O3 and a molecular weight of 376.36 g/mol. Its IUPAC name is 6-[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)-2-methylpyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one.

Molecular Properties

Compound Name6-[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)-2-methylpyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one
PubChem CID175815698
Molecular FormulaC18H18F2N4O3
Molecular Weight376.36 g/mol
Exact Mass376.13
IUPAC Name6-[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)-2-methylpyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one
SMILESC[C@@]1(COc2ncc3c(n2)CNC(=O)O3)C[C@@H](F)CN1c1ccc(F)cc1
InChIInChI=1S/C18H18F2N4O3/c1-18(6-12(20)9-24(18)13-4-2-11(19)3-5-13)10-26-16-21-8-15-14(23-16)7-22-17(25)27-15/h2-5,8,12H,6-7,9-10H2,1H3,(H,22,25)/t12-,18+/m1/s1
InChIKeySVOAOYSORDKHNX-XIKOKIGWSA-N
XLogP2.60
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)-2-methylpyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one?
The IUPAC name of 6-[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)-2-methylpyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one (CID 175815698) is 6-[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)-2-methylpyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one.
What is the SMILES notation for 6-[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)-2-methylpyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one?
The canonical SMILES for 6-[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)-2-methylpyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one is C[C@@]1(COc2ncc3c(n2)CNC(=O)O3)C[C@@H](F)CN1c1ccc(F)cc1.
What is the InChIKey of 6-[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)-2-methylpyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one?
The InChIKey is SVOAOYSORDKHNX-XIKOKIGWSA-N. The full InChI is InChI=1S/C18H18F2N4O3/c1-18(6-12(20)9-24(18)13-4-2-11(19)3-5-13)10-26-16-21-8-15-14(23-16)7-22-17(25)27-15/h2-5,8,12H,6-7,9-10H2,1H3,(H,22,25)/t12-,18+/m1/s1.
What are the key properties of 6-[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)-2-methylpyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one?
6-[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)-2-methylpyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one has a molecular weight of 376.36 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)-2-methylpyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one is sourced from PubChem (CID 175815698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).