(4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C19H24N2O3 — CID 97423402

IUPAC(4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cncc(COC[C@@H]2CC[C@H]3[C@@H]2OCCN3Cc2ccoc2)c1
InChIInChI=1S/C19H24N2O3/c1-2-15(10-20-6-1)12-23-14-17-3-4-18-19(17)24-9-7-21(18)11-16-5-8-22-13-16/h1-2,5-6,8,10,13,17-19H,3-4,7,9,11-12,14H2/t17-,18-,19+/m0/s1
InChIKeyXFEOAALUYKUMGE-GBESFXJTSA-N
MW328.41 g/mol
LogP2.87
Rot. Bonds6

About (4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97423402) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is (4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97423402
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name(4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cncc(COC[C@@H]2CC[C@H]3[C@@H]2OCCN3Cc2ccoc2)c1
InChIInChI=1S/C19H24N2O3/c1-2-15(10-20-6-1)12-23-14-17-3-4-18-19(17)24-9-7-21(18)11-16-5-8-22-13-16/h1-2,5-6,8,10,13,17-19H,3-4,7,9,11-12,14H2/t17-,18-,19+/m0/s1
InChIKeyXFEOAALUYKUMGE-GBESFXJTSA-N
XLogP2.87
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

(4aR,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124795642
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97378129
(4aR,7S,7aR)-7-(pyridin-3-ylmethoxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97378133
4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131650845
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365965
(3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97378577
4-(furan-3-ylmethyl)-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131638064
(4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365201
(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366008
(4aR,7R,7aR)-4-(pyridin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788932
N-[[(4aS,7aS)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine
CID 133144979
(4aR,7R,7aR)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788327

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97423402) is (4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is c1cncc(COC[C@@H]2CC[C@H]3[C@@H]2OCCN3Cc2ccoc2)c1.
What is the InChIKey of (4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is XFEOAALUYKUMGE-GBESFXJTSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-2-15(10-20-6-1)12-23-14-17-3-4-18-19(17)24-9-7-21(18)11-16-5-8-22-13-16/h1-2,5-6,8,10,13,17-19H,3-4,7,9,11-12,14H2/t17-,18-,19+/m0/s1.
What are the key properties of (4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 328.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97423402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).