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

C16H17FN4O2 — CID 125185502

IUPAC(4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1cccnc1O[C@@H]1CC[C@@H]2[C@@H]1OCCN2c1ncccn1
InChIInChI=1S/C16H17FN4O2/c17-11-3-1-6-18-15(11)23-13-5-4-12-14(13)22-10-9-21(12)16-19-7-2-8-20-16/h1-3,6-8,12-14H,4-5,9-10H2/t12-,13-,14+/m1/s1
InChIKeyVXVLJEIZMIAZLM-MCIONIFRSA-N
MW316.34 g/mol
LogP1.83
Rot. Bonds3

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

(4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 125185502) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is (4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID125185502
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name(4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1cccnc1O[C@@H]1CC[C@@H]2[C@@H]1OCCN2c1ncccn1
InChIInChI=1S/C16H17FN4O2/c17-11-3-1-6-18-15(11)23-13-5-4-12-14(13)22-10-9-21(12)16-19-7-2-8-20-16/h1-3,6-8,12-14H,4-5,9-10H2/t12-,13-,14+/m1/s1
InChIKeyVXVLJEIZMIAZLM-MCIONIFRSA-N
XLogP1.83
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-pyrimidin-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,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 125185502) is (4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Fc1cccnc1O[C@@H]1CC[C@@H]2[C@@H]1OCCN2c1ncccn1.
What is the InChIKey of (4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is VXVLJEIZMIAZLM-MCIONIFRSA-N. The full InChI is InChI=1S/C16H17FN4O2/c17-11-3-1-6-18-15(11)23-13-5-4-12-14(13)22-10-9-21(12)16-19-7-2-8-20-16/h1-3,6-8,12-14H,4-5,9-10H2/t12-,13-,14+/m1/s1.
What are the key properties of (4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 316.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 125185502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).