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

C17H25FN4O2 — CID 124784747

IUPAC(4aR,7S,7aS)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1cnc(N2CCO[C@@H]3[C@@H](OCCN4CCCC4)CC[C@H]32)nc1
InChIInChI=1S/C17H25FN4O2/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/h11-12,14-16H,1-10H2/t14-,15+,16+/m1/s1
InChIKeyWUPNDRGYQYYBHI-PMPSAXMXSA-N
MW336.41 g/mol
LogP1.46
Rot. Bonds5

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

(4aR,7S,7aS)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 124784747) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is (4aR,7S,7aS)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7S,7aS)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID124784747
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC Name(4aR,7S,7aS)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1cnc(N2CCO[C@@H]3[C@@H](OCCN4CCCC4)CC[C@H]32)nc1
InChIInChI=1S/C17H25FN4O2/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/h11-12,14-16H,1-10H2/t14-,15+,16+/m1/s1
InChIKeyWUPNDRGYQYYBHI-PMPSAXMXSA-N
XLogP1.46
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7S,7aS)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aR,7S,7aS)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 124784747) is (4aR,7S,7aS)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aR,7S,7aS)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aR,7S,7aS)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Fc1cnc(N2CCO[C@@H]3[C@@H](OCCN4CCCC4)CC[C@H]32)nc1.
What is the InChIKey of (4aR,7S,7aS)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is WUPNDRGYQYYBHI-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H25FN4O2/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/h11-12,14-16H,1-10H2/t14-,15+,16+/m1/s1.
What are the key properties of (4aR,7S,7aS)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aR,7S,7aS)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 336.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,7aS)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 124784747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).