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

C19H25F4N3O5 — CID 127021443

IUPAC(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(oxan-4-ylmethoxy)-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](OCC4CCOCC4)CC[C@@H]32)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24FN3O3.C2HF3O2/c18-13-9-19-17(20-10-13)21-5-8-23-16-14(21)1-2-15(16)24-11-12-3-6-22-7-4-12;3-2(4,5)1(6)7/h9-10,12,14-16H,1-8,11H2;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyQOPGDYMBNAUESF-FUQNERGOSA-N
MW451.42 g/mol
LogP2.43
Rot. Bonds4

About (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 127021443) has the molecular formula C19H25F4N3O5 and a molecular weight of 451.42 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID127021443
Molecular FormulaC19H25F4N3O5
Molecular Weight451.42 g/mol
Exact Mass451.17
IUPAC Name(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(oxan-4-ylmethoxy)-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](OCC4CCOCC4)CC[C@@H]32)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24FN3O3.C2HF3O2/c18-13-9-19-17(20-10-13)21-5-8-23-16-14(21)1-2-15(16)24-11-12-3-6-22-7-4-12;3-2(4,5)1(6)7/h9-10,12,14-16H,1-8,11H2;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyQOPGDYMBNAUESF-FUQNERGOSA-N
XLogP2.43
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(4aS,7R,7aR)-4-cyclobutyl-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155824824
(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155860327
[(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827340
(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127022412
(4aS,7R,7aR)-4-pyrimidin-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 127021545
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155835093
[(4aS,7R,7aR)-7-(cyclopentylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837476
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155842130
1-[(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155841174
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155828131
(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155838673
(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155847232

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 127021443) is (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-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](OCC4CCOCC4)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-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is QOPGDYMBNAUESF-FUQNERGOSA-N. The full InChI is InChI=1S/C17H24FN3O3.C2HF3O2/c18-13-9-19-17(20-10-13)21-5-8-23-16-14(21)1-2-15(16)24-11-12-3-6-22-7-4-12;3-2(4,5)1(6)7/h9-10,12,14-16H,1-8,11H2;(H,6,7)/t14-,15+,16+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 451.42 g/mol, XLogP of 2.43, 4 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-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).