(4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid

C18H24F4N4O3 — CID 127023683

IUPAC(4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCO[C@H]3CN(CC4CCCC4)C[C@H]32)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN4O.C2HF3O2/c17-13-7-18-16(19-8-13)21-5-6-22-15-11-20(10-14(15)21)9-12-3-1-2-4-12;3-2(4,5)1(6)7/h7-8,12,14-15H,1-6,9-11H2;(H,6,7)/t14-,15+;/m1./s1
InChIKeyRYVWKQFJOZSCLF-LIOBNPLQSA-N
MW420.41 g/mol
LogP2.33
Rot. Bonds3

About (4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 127023683) has the molecular formula C18H24F4N4O3 and a molecular weight of 420.41 g/mol. Its IUPAC name is (4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID127023683
Molecular FormulaC18H24F4N4O3
Molecular Weight420.41 g/mol
Exact Mass420.18
IUPAC Name(4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCO[C@H]3CN(CC4CCCC4)C[C@H]32)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN4O.C2HF3O2/c17-13-7-18-16(19-8-13)21-5-6-22-15-11-20(10-14(15)21)9-12-3-1-2-4-12;3-2(4,5)1(6)7/h7-8,12,14-15H,1-6,9-11H2;(H,6,7)/t14-,15+;/m1./s1
InChIKeyRYVWKQFJOZSCLF-LIOBNPLQSA-N
XLogP2.33
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 127023683) is (4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is Fc1cnc(N2CCO[C@H]3CN(CC4CCCC4)C[C@H]32)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is RYVWKQFJOZSCLF-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H23FN4O.C2HF3O2/c17-13-7-18-16(19-8-13)21-5-6-22-15-11-20(10-14(15)21)9-12-3-1-2-4-12;3-2(4,5)1(6)7/h7-8,12,14-15H,1-6,9-11H2;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of (4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 420.41 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).