[(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone

C19H21N3O3 — CID 97365690

IUPAC[(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2CCO[C@H]3[C@H](Oc4ccccn4)CC[C@@H]32)c1
InChIInChI=1S/C19H21N3O3/c1-13-10-14(12-20-11-13)19(23)22-8-9-24-18-15(22)5-6-16(18)25-17-4-2-3-7-21-17/h2-4,7,10-12,15-16,18H,5-6,8-9H2,1H3/t15-,16+,18+/m0/s1
InChIKeyJSSHMMDJCLGSEM-LZLYRXPVSA-N
MW339.39 g/mol
LogP2.24
Rot. Bonds3

About [(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone

[(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone (PubChem CID 97365690) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is [(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone
PubChem CID97365690
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name[(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2CCO[C@H]3[C@H](Oc4ccccn4)CC[C@@H]32)c1
InChIInChI=1S/C19H21N3O3/c1-13-10-14(12-20-11-13)19(23)22-8-9-24-18-15(22)5-6-16(18)25-17-4-2-3-7-21-17/h2-4,7,10-12,15-16,18H,5-6,8-9H2,1H3/t15-,16+,18+/m0/s1
InChIKeyJSSHMMDJCLGSEM-LZLYRXPVSA-N
XLogP2.24
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone?
The IUPAC name of [(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone (CID 97365690) is [(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone is Cc1cncc(C(=O)N2CCO[C@H]3[C@H](Oc4ccccn4)CC[C@@H]32)c1.
What is the InChIKey of [(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone?
The InChIKey is JSSHMMDJCLGSEM-LZLYRXPVSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13-10-14(12-20-11-13)19(23)22-8-9-24-18-15(22)5-6-16(18)25-17-4-2-3-7-21-17/h2-4,7,10-12,15-16,18H,5-6,8-9H2,1H3/t15-,16+,18+/m0/s1.
What are the key properties of [(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone?
[(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone has a molecular weight of 339.39 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 97365690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).