(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C17H22FN5O2 — CID 97388218

IUPAC(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1cnc(N2CCO[C@H]3[C@H](OCCCn4cccn4)CC[C@@H]32)nc1
InChIInChI=1S/C17H22FN5O2/c18-13-11-19-17(20-12-13)23-8-10-25-16-14(23)3-4-15(16)24-9-2-7-22-6-1-5-21-22/h1,5-6,11-12,14-16H,2-4,7-10H2/t14-,15+,16+/m0/s1
InChIKeyQGYYSDCBMMGSAA-ARFHVFGLSA-N
MW347.39 g/mol
LogP1.66
Rot. Bonds6

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

(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97388218) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97388218
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1cnc(N2CCO[C@H]3[C@H](OCCCn4cccn4)CC[C@@H]32)nc1
InChIInChI=1S/C17H22FN5O2/c18-13-11-19-17(20-12-13)23-8-10-25-16-14(23)3-4-15(16)24-9-2-7-22-6-1-5-21-22/h1,5-6,11-12,14-16H,2-4,7-10H2/t14-,15+,16+/m0/s1
InChIKeyQGYYSDCBMMGSAA-ARFHVFGLSA-N
XLogP1.66
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

(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
CID 97365445
(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
CID 97365446
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380586
2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 97380652
(4aS,7R,7aR)-7-(2-morpholin-4-ylethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388178
(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
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366340
(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
(3R,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133142297
(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155861509
4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62865189
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80790707

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97388218) is (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Fc1cnc(N2CCO[C@H]3[C@H](OCCCn4cccn4)CC[C@@H]32)nc1.
What is the InChIKey of (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is QGYYSDCBMMGSAA-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H22FN5O2/c18-13-11-19-17(20-12-13)23-8-10-25-16-14(23)3-4-15(16)24-9-2-7-22-6-1-5-21-22/h1,5-6,11-12,14-16H,2-4,7-10H2/t14-,15+,16+/m0/s1.
What are the key properties of (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 347.39 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 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-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97388218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).