(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

C17H22F3N3O4 — CID 127024048

IUPAC(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCO[C@H]3[C@H](OCC4CC4)CC[C@@H]32)nc1
InChIInChI=1S/C15H21N3O2.C2HF3O2/c1-6-16-15(17-7-1)18-8-9-19-14-12(18)4-5-13(14)20-10-11-2-3-11;3-2(4,5)1(6)7/h1,6-7,11-14H,2-5,8-10H2;(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyMAQZXXILIQFPRN-SOIKFHLCSA-N
MW389.37 g/mol
LogP2.27
Rot. Bonds4

About (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 127024048) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID127024048
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Name(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCO[C@H]3[C@H](OCC4CC4)CC[C@@H]32)nc1
InChIInChI=1S/C15H21N3O2.C2HF3O2/c1-6-16-15(17-7-1)18-8-9-19-14-12(18)4-5-13(14)20-10-11-2-3-11;3-2(4,5)1(6)7/h1,6-7,11-14H,2-5,8-10H2;(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyMAQZXXILIQFPRN-SOIKFHLCSA-N
XLogP2.27
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[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 (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 127024048) is (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCO[C@H]3[C@H](OCC4CC4)CC[C@@H]32)nc1.
What is the InChIKey of (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is MAQZXXILIQFPRN-SOIKFHLCSA-N. The full InChI is InChI=1S/C15H21N3O2.C2HF3O2/c1-6-16-15(17-7-1)18-8-9-19-14-12(18)4-5-13(14)20-10-11-2-3-11;3-2(4,5)1(6)7/h1,6-7,11-14H,2-5,8-10H2;(H,6,7)/t12-,13+,14+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 389.37 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).