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

C16H16F2N4O2 — CID 134689071

IUPAC(4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1cnc(N2CCO[C@@H]3[C@H]2CC[C@H]3Oc2ncccc2F)nc1
InChIInChI=1S/C16H16F2N4O2/c17-10-8-20-16(21-9-10)22-6-7-23-14-12(22)3-4-13(14)24-15-11(18)2-1-5-19-15/h1-2,5,8-9,12-14H,3-4,6-7H2/t12-,13-,14-/m1/s1
InChIKeyQQJQQYTWIOJFCG-MGPQQGTHSA-N
MW334.33 g/mol
LogP1.97
Rot. Bonds3

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

(4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 134689071) has the molecular formula C16H16F2N4O2 and a molecular weight of 334.33 g/mol. Its IUPAC name is (4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID134689071
Molecular FormulaC16H16F2N4O2
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name(4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1cnc(N2CCO[C@@H]3[C@H]2CC[C@H]3Oc2ncccc2F)nc1
InChIInChI=1S/C16H16F2N4O2/c17-10-8-20-16(21-9-10)22-6-7-23-14-12(22)3-4-13(14)24-15-11(18)2-1-5-19-15/h1-2,5,8-9,12-14H,3-4,6-7H2/t12-,13-,14-/m1/s1
InChIKeyQQJQQYTWIOJFCG-MGPQQGTHSA-N
XLogP1.97
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
3-(Pyridin-2-yloxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane
CID 118746442
(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
4-[7-(3-Fluorophenyl)-4-(pyridin-3-ylmethoxy)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 168923494
(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,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 125183914
(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
(3S,3aR,7aS)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 125184672

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 134689071) is (4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Fc1cnc(N2CCO[C@@H]3[C@H]2CC[C@H]3Oc2ncccc2F)nc1.
What is the InChIKey of (4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is QQJQQYTWIOJFCG-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H16F2N4O2/c17-10-8-20-16(21-9-10)22-6-7-23-14-12(22)3-4-13(14)24-15-11(18)2-1-5-19-15/h1-2,5,8-9,12-14H,3-4,6-7H2/t12-,13-,14-/m1/s1.
What are the key properties of (4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 334.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 134689071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).