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

C19H22FN3O2 — CID 124795508

IUPAC(4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCc1cccc(CN2CCO[C@H]3[C@H]2CC[C@H]3Oc2ncccc2F)n1
InChIInChI=1S/C19H22FN3O2/c1-13-4-2-5-14(22-13)12-23-10-11-24-18-16(23)7-8-17(18)25-19-15(20)6-3-9-21-19/h2-6,9,16-18H,7-8,10-12H2,1H3/t16-,17-,18+/m1/s1
InChIKeyRFOBPPLRWSKKJK-KURKYZTESA-N
MW343.40 g/mol
LogP2.73
Rot. Bonds4

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

(4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 124795508) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is (4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(6-methyl-2-pyridinyl)methyl]-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-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID124795508
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name(4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCc1cccc(CN2CCO[C@H]3[C@H]2CC[C@H]3Oc2ncccc2F)n1
InChIInChI=1S/C19H22FN3O2/c1-13-4-2-5-14(22-13)12-23-10-11-24-18-16(23)7-8-17(18)25-19-15(20)6-3-9-21-19/h2-6,9,16-18H,7-8,10-12H2,1H3/t16-,17-,18+/m1/s1
InChIKeyRFOBPPLRWSKKJK-KURKYZTESA-N
XLogP2.73
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(4aR,7S,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124809258
(4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155828784
(4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155862093
(4aS,7R,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155837478
(4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124808771
(4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365591
(1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
CID 98812368
(4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155849169
(3S,3aS,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 98777595
[(4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 134690027
(4aS,7R,7aR)-7-methoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380462
[(4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
CID 97380765

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(6-methyl-2-pyridinyl)methyl]-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-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 124795508) is (4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(6-methyl-2-pyridinyl)methyl]-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-[(6-methyl-2-pyridinyl)methyl]-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-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Cc1cccc(CN2CCO[C@H]3[C@H]2CC[C@H]3Oc2ncccc2F)n1.
What is the InChIKey of (4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is RFOBPPLRWSKKJK-KURKYZTESA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-13-4-2-5-14(22-13)12-23-10-11-24-18-16(23)7-8-17(18)25-19-15(20)6-3-9-21-19/h2-6,9,16-18H,7-8,10-12H2,1H3/t16-,17-,18+/m1/s1.
What are the key properties of (4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 343.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 124795508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).