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

C18H26N2O3 — CID 97365210

IUPAC(4aS,7S,7aS)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cncc(CO[C@H]2CC[C@H]3[C@@H]2OCCN3C2CCOCC2)c1
InChIInChI=1S/C18H26N2O3/c1-2-14(12-19-7-1)13-23-17-4-3-16-18(17)22-11-8-20(16)15-5-9-21-10-6-15/h1-2,7,12,15-18H,3-6,8-11,13H2/t16-,17-,18-/m0/s1
InChIKeyDYCUDVPTZGCWAP-BZSNNMDCSA-N
MW318.42 g/mol
LogP2.01
Rot. Bonds4

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

(4aS,7S,7aS)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97365210) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (4aS,7S,7aS)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aS)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97365210
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(4aS,7S,7aS)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cncc(CO[C@H]2CC[C@H]3[C@@H]2OCCN3C2CCOCC2)c1
InChIInChI=1S/C18H26N2O3/c1-2-14(12-19-7-1)13-23-17-4-3-16-18(17)22-11-8-20(16)15-5-9-21-10-6-15/h1-2,7,12,15-18H,3-6,8-11,13H2/t16-,17-,18-/m0/s1
InChIKeyDYCUDVPTZGCWAP-BZSNNMDCSA-N
XLogP2.01
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7S,7aS)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-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,7S,7aS)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (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) is (4aS,7S,7aS)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aS)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aS)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is c1cncc(CO[C@H]2CC[C@H]3[C@@H]2OCCN3C2CCOCC2)c1.
What is the InChIKey of (4aS,7S,7aS)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is DYCUDVPTZGCWAP-BZSNNMDCSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-14(12-19-7-1)13-23-17-4-3-16-18(17)22-11-8-20(16)15-5-9-21-10-6-15/h1-2,7,12,15-18H,3-6,8-11,13H2/t16-,17-,18-/m0/s1.
What are the key properties of (4aS,7S,7aS)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aS)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 318.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aS)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97365210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).