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

C19H26F4N4O4 — CID 127021441

IUPAC(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25FN4O2.C2HF3O2/c18-13-11-19-17(20-12-13)22-8-10-24-16-14(22)3-4-15(16)23-9-7-21-5-1-2-6-21;3-2(4,5)1(6)7/h11-12,14-16H,1-10H2;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyGHMXMTSMZPKTMY-FUQNERGOSA-N
MW450.43 g/mol
LogP2.10
Rot. Bonds5

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

(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 127021441) has the molecular formula C19H26F4N4O4 and a molecular weight of 450.43 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-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)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID127021441
Molecular FormulaC19H26F4N4O4
Molecular Weight450.43 g/mol
Exact Mass450.19
IUPAC Name(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25FN4O2.C2HF3O2/c18-13-11-19-17(20-12-13)22-8-10-24-16-14(22)3-4-15(16)23-9-7-21-5-1-2-6-21;3-2(4,5)1(6)7/h11-12,14-16H,1-10H2;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyGHMXMTSMZPKTMY-FUQNERGOSA-N
XLogP2.10
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-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)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 127021441) is (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-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)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-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)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is Fc1cnc(N2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is GHMXMTSMZPKTMY-FUQNERGOSA-N. The full InChI is InChI=1S/C17H25FN4O2.C2HF3O2/c18-13-11-19-17(20-12-13)22-8-10-24-16-14(22)3-4-15(16)23-9-7-21-5-1-2-6-21;3-2(4,5)1(6)7/h11-12,14-16H,1-10H2;(H,6,7)/t14-,15+,16+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 450.43 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).