(3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone

C19H24F2N2O3 — CID 131691721

IUPAC(3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1CCOC2CC(COCc3cccnc3)CC21
InChIInChI=1S/C19H24F2N2O3/c20-19(21)8-15(9-19)18(24)23-4-5-26-17-7-14(6-16(17)23)12-25-11-13-2-1-3-22-10-13/h1-3,10,14-17H,4-9,11-12H2
InChIKeyRXALGQSIAHYUCA-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.65
Rot. Bonds5

About (3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone

(3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone (PubChem CID 131691721) has the molecular formula C19H24F2N2O3 and a molecular weight of 366.41 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
PubChem CID131691721
Molecular FormulaC19H24F2N2O3
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name(3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1CCOC2CC(COCc3cccnc3)CC21
InChIInChI=1S/C19H24F2N2O3/c20-19(21)8-15(9-19)18(24)23-4-5-26-17-7-14(6-16(17)23)12-25-11-13-2-1-3-22-10-13/h1-3,10,14-17H,4-9,11-12H2
InChIKeyRXALGQSIAHYUCA-UHFFFAOYSA-N
XLogP2.65
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone with MolForge

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Related Compounds

(4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 97403816
[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone
CID 131646974
(6-chloro-2-pyridinyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131691714
(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127021841
(4aS,6S,7aR)-6-(pyridin-3-ylmethoxymethyl)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97403810
(4aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131654225
oxan-4-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131662729
[6-(pyridin-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone
CID 134071603
1,2-oxazol-5-yl-[6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 134078324
furan-2-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131648889
[6-(ethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
CID 134078320
(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
CID 97379441

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone (CID 131691721) is (3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone is O=C(C1CC(F)(F)C1)N1CCOC2CC(COCc3cccnc3)CC21.
What is the InChIKey of (3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone?
The InChIKey is RXALGQSIAHYUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N2O3/c20-19(21)8-15(9-19)18(24)23-4-5-26-17-7-14(6-16(17)23)12-25-11-13-2-1-3-22-10-13/h1-3,10,14-17H,4-9,11-12H2.
What are the key properties of (3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone?
(3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone has a molecular weight of 366.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone is sourced from PubChem (CID 131691721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).