2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-propylcyclohexan-1-one

C17H29NO2 — CID 62614043

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN2CCOC3CCCC32)C1
InChIInChI=1S/C17H29NO2/c1-2-4-13-7-8-16(19)14(11-13)12-18-9-10-20-17-6-3-5-15(17)18/h13-15,17H,2-12H2,1H3
InChIKeyFCECVSCTZGOYQL-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.03
Rot. Bonds4

About 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-propylcyclohexan-1-one

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-propylcyclohexan-1-one (PubChem CID 62614043) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-propylcyclohexan-1-one.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-propylcyclohexan-1-one
PubChem CID62614043
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN2CCOC3CCCC32)C1
InChIInChI=1S/C17H29NO2/c1-2-4-13-7-8-16(19)14(11-13)12-18-9-10-20-17-6-3-5-15(17)18/h13-15,17H,2-12H2,1H3
InChIKeyFCECVSCTZGOYQL-UHFFFAOYSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-propylcyclohexan-1-one?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-propylcyclohexan-1-one (CID 62614043) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-propylcyclohexan-1-one.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-propylcyclohexan-1-one?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-propylcyclohexan-1-one is CCCC1CCC(=O)C(CN2CCOC3CCCC32)C1.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-propylcyclohexan-1-one?
The InChIKey is FCECVSCTZGOYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-2-4-13-7-8-16(19)14(11-13)12-18-9-10-20-17-6-3-5-15(17)18/h13-15,17H,2-12H2,1H3.
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-propylcyclohexan-1-one?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-propylcyclohexan-1-one has a molecular weight of 279.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-propylcyclohexan-1-one is sourced from PubChem (CID 62614043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).