(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C19H28N2O3 — CID 97365468

IUPAC(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cc(CN2CCO[C@H]3[C@H](OCC4CCOCC4)CC[C@@H]32)ccn1
InChIInChI=1S/C19H28N2O3/c1-2-18(24-14-16-5-10-22-11-6-16)19-17(1)21(9-12-23-19)13-15-3-7-20-8-4-15/h3-4,7-8,16-19H,1-2,5-6,9-14H2/t17-,18+,19+/m0/s1
InChIKeyFCKGMAJFEBFKAS-IPMKNSEASA-N
MW332.44 g/mol
LogP2.26
Rot. Bonds5

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

(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97365468) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97365468
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cc(CN2CCO[C@H]3[C@H](OCC4CCOCC4)CC[C@@H]32)ccn1
InChIInChI=1S/C19H28N2O3/c1-2-18(24-14-16-5-10-22-11-6-16)19-17(1)21(9-12-23-19)13-15-3-7-20-8-4-15/h3-4,7-8,16-19H,1-2,5-6,9-14H2/t17-,18+,19+/m0/s1
InChIKeyFCKGMAJFEBFKAS-IPMKNSEASA-N
XLogP2.26
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97365468) is (4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is c1cc(CN2CCO[C@H]3[C@H](OCC4CCOCC4)CC[C@@H]32)ccn1.
What is the InChIKey of (4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is FCKGMAJFEBFKAS-IPMKNSEASA-N. The full InChI is InChI=1S/C19H28N2O3/c1-2-18(24-14-16-5-10-22-11-6-16)19-17(1)21(9-12-23-19)13-15-3-7-20-8-4-15/h3-4,7-8,16-19H,1-2,5-6,9-14H2/t17-,18+,19+/m0/s1.
What are the key properties of (4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 332.44 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97365468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).