(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

C18H25FN2O3 — CID 125183914

IUPAC(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
SMILESFc1cccnc1O[C@@H]1CC[C@@H]2[C@@H]1OCCN2CC1CCOCC1
InChIInChI=1S/C18H25FN2O3/c19-14-2-1-7-20-18(14)24-16-4-3-15-17(16)23-11-8-21(15)12-13-5-9-22-10-6-13/h1-2,7,13,15-17H,3-6,8-12H2/t15-,16-,17+/m1/s1
InChIKeyAENCJUPRFYCMQU-ZACQAIPSSA-N
MW336.41 g/mol
LogP2.26
Rot. Bonds4

About (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

(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 (PubChem CID 125183914) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125183914
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name(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
SMILESFc1cccnc1O[C@@H]1CC[C@@H]2[C@@H]1OCCN2CC1CCOCC1
InChIInChI=1S/C18H25FN2O3/c19-14-2-1-7-20-18(14)24-16-4-3-15-17(16)23-11-8-21(15)12-13-5-9-22-10-6-13/h1-2,7,13,15-17H,3-6,8-12H2/t15-,16-,17+/m1/s1
InChIKeyAENCJUPRFYCMQU-ZACQAIPSSA-N
XLogP2.26
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(4aS,7S,7aS)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365210
(4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide
CID 97365527
(4aS,7R,7aR)-4-cyclopentyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365528
(4aS,7R,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365679
[(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
CID 97365700
(4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365948
(4aS,7S,7aR)-4-cyclopentyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365949
(4aS,7S,7aR)-4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366047
[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone
CID 97366084
[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone
CID 97366086
(4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366110
[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
CID 97380675

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Fc1cccnc1O[C@@H]1CC[C@@H]2[C@@H]1OCCN2CC1CCOCC1.
What is the InChIKey of (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?
The InChIKey is AENCJUPRFYCMQU-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H25FN2O3/c19-14-2-1-7-20-18(14)24-16-4-3-15-17(16)23-11-8-21(15)12-13-5-9-22-10-6-13/h1-2,7,13,15-17H,3-6,8-12H2/t15-,16-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 336.41 g/mol, XLogP of 2.26, 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-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 125183914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).