(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

C18H21FN4O2 — CID 125184262

IUPAC(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
SMILESCc1cccc(CO[C@@H]2CC[C@@H]3[C@H]2OCCN3c2ncc(F)cn2)n1
InChIInChI=1S/C18H21FN4O2/c1-12-3-2-4-14(22-12)11-25-16-6-5-15-17(16)24-8-7-23(15)18-20-9-13(19)10-21-18/h2-4,9-10,15-17H,5-8,11H2,1H3/t15-,16-,17-/m1/s1
InChIKeyBEVMMHMQOUGUSM-BRWVUGGUSA-N
MW344.39 g/mol
LogP2.27
Rot. Bonds4

About (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

(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 (PubChem CID 125184262) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125184262
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name(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
SMILESCc1cccc(CO[C@@H]2CC[C@@H]3[C@H]2OCCN3c2ncc(F)cn2)n1
InChIInChI=1S/C18H21FN4O2/c1-12-3-2-4-14(22-12)11-25-16-6-5-15-17(16)24-8-7-23(15)18-20-9-13(19)10-21-18/h2-4,9-10,15-17H,5-8,11H2,1H3/t15-,16-,17-/m1/s1
InChIKeyBEVMMHMQOUGUSM-BRWVUGGUSA-N
XLogP2.27
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

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)-7-[(6-methyl-2-pyridinyl)methoxy]-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97386270
(3aS,5S,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387079
(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
(7R,8aS)-7-(pyridin-2-ylmethoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97458435
(7R,8aS)-2-(5-methylpyrimidin-2-yl)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97458436
(3aS,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460635
(3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460667
(3aS,5S,7aS)-1-(5-methylpyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460668
(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461237
(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461276
(3aS,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461277

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(CO[C@@H]2CC[C@@H]3[C@H]2OCCN3c2ncc(F)cn2)n1.
What is the InChIKey of (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?
The InChIKey is BEVMMHMQOUGUSM-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-12-3-2-4-14(22-12)11-25-16-6-5-15-17(16)24-8-7-23(15)18-20-9-13(19)10-21-18/h2-4,9-10,15-17H,5-8,11H2,1H3/t15-,16-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 344.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125184262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).