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

C20H29F3N4O5 — CID 155824632

IUPAC(4aS,7R,7aR)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-23-17-12-16(19-13-20-17)22-9-11-25-18-14(22)4-5-15(18)24-10-8-21-6-2-3-7-21;3-2(4,5)1(6)7/h12-15,18H,2-11H2,1H3;(H,6,7)/t14-,15+,18+;/m0./s1
InChIKeyNLUYTSZWKGYLAG-POFIYQJBSA-N
MW462.47 g/mol
LogP1.97
Rot. Bonds6

About (4aS,7R,7aR)-4-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-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 155824632) has the molecular formula C20H29F3N4O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-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 CID155824632
Molecular FormulaC20H29F3N4O5
Molecular Weight462.47 g/mol
Exact Mass462.21
IUPAC Name(4aS,7R,7aR)-4-(6-methoxypyrimidin-4-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-23-17-12-16(19-13-20-17)22-9-11-25-18-14(22)4-5-15(18)24-10-8-21-6-2-3-7-21;3-2(4,5)1(6)7/h12-15,18H,2-11H2,1H3;(H,6,7)/t14-,15+,18+;/m0./s1
InChIKeyNLUYTSZWKGYLAG-POFIYQJBSA-N
XLogP1.97
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4aS,7R,7aR)-4-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-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 155824632) is (4aS,7R,7aR)-4-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-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 COc1cc(N2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7R,7aR)-4-(6-methoxypyrimidin-4-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 NLUYTSZWKGYLAG-POFIYQJBSA-N. The full InChI is InChI=1S/C18H28N4O3.C2HF3O2/c1-23-17-12-16(19-13-20-17)22-9-11-25-18-14(22)4-5-15(18)24-10-8-21-6-2-3-7-21;3-2(4,5)1(6)7/h12-15,18H,2-11H2,1H3;(H,6,7)/t14-,15+,18+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-4-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-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 462.47 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-(6-methoxypyrimidin-4-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 155824632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).