(4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C17H19FN4O3 — CID 134690276

IUPAC(4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCOc1cc(N2CCO[C@H]3[C@@H](Oc4ncccc4F)CC[C@H]32)ncn1
InChIInChI=1S/C17H19FN4O3/c1-23-15-9-14(20-10-21-15)22-7-8-24-16-12(22)4-5-13(16)25-17-11(18)3-2-6-19-17/h2-3,6,9-10,12-13,16H,4-5,7-8H2,1H3/t12-,13+,16-/m1/s1
InChIKeyDNZRBOVGNXHWLH-DVOMOZLQSA-N
MW346.36 g/mol
LogP1.83
Rot. Bonds4

About (4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 134690276) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is (4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID134690276
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name(4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCOc1cc(N2CCO[C@H]3[C@@H](Oc4ncccc4F)CC[C@H]32)ncn1
InChIInChI=1S/C17H19FN4O3/c1-23-15-9-14(20-10-21-15)22-7-8-24-16-12(22)4-5-13(16)25-17-11(18)3-2-6-19-17/h2-3,6,9-10,12-13,16H,4-5,7-8H2,1H3/t12-,13+,16-/m1/s1
InChIKeyDNZRBOVGNXHWLH-DVOMOZLQSA-N
XLogP1.83
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

4-[7-Phenyl-4-(pyridin-3-ylmethoxy)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 162379282
(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365546
(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97386247
(4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388251
(3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461599
3-(Pyridin-2-yloxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane
CID 118746442
4-[7-(3-Fluorophenyl)-4-(pyridin-3-ylmethoxy)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 168923494
4-[7-(3-Fluorophenyl)-4-pyridin-3-yloxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 168923637
(3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 97419581
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane
CID 97419624
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decane
CID 97419625
(4aR,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 125184262

Frequently Asked Questions

What is the IUPAC name of (4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 134690276) is (4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is COc1cc(N2CCO[C@H]3[C@@H](Oc4ncccc4F)CC[C@H]32)ncn1.
What is the InChIKey of (4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is DNZRBOVGNXHWLH-DVOMOZLQSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-23-15-9-14(20-10-21-15)22-7-8-24-16-12(22)4-5-13(16)25-17-11(18)3-2-6-19-17/h2-3,6,9-10,12-13,16H,4-5,7-8H2,1H3/t12-,13+,16-/m1/s1.
What are the key properties of (4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 346.36 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 134690276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).