(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C18H16F4N4O2 — CID 56775174

IUPAC(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C18H16F4N4O2/c19-12-3-1-11(2-4-12)7-26-13-8-25(9-14(13)28-10-16(26)27)17-23-6-5-15(24-17)18(20,21)22/h1-6,13-14H,7-10H2/t13-,14+/m1/s1
InChIKeyVQZCWZVPBDWFAP-KGLIPLIRSA-N
MW396.34 g/mol
LogP2.25
Rot. Bonds3

About (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775174) has the molecular formula C18H16F4N4O2 and a molecular weight of 396.34 g/mol. Its IUPAC name is (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775174
Molecular FormulaC18H16F4N4O2
Molecular Weight396.34 g/mol
Exact Mass396.12
IUPAC Name(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C18H16F4N4O2/c19-12-3-1-11(2-4-12)7-26-13-8-25(9-14(13)28-10-16(26)27)17-23-6-5-15(24-17)18(20,21)22/h1-6,13-14H,7-10H2/t13-,14+/m1/s1
InChIKeyVQZCWZVPBDWFAP-KGLIPLIRSA-N
XLogP2.25
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775174) is (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2N1Cc1ccc(F)cc1.
What is the InChIKey of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is VQZCWZVPBDWFAP-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H16F4N4O2/c19-12-3-1-11(2-4-12)7-26-13-8-25(9-14(13)28-10-16(26)27)17-23-6-5-15(24-17)18(20,21)22/h1-6,13-14H,7-10H2/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 396.34 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).