4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one

C17H31NO2 — CID 62972438

IUPAC4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one
SMILESCC1CN(CC2CC(C(C)(C)C)CCC2=O)CCCO1
InChIInChI=1S/C17H31NO2/c1-13-11-18(8-5-9-20-13)12-14-10-15(17(2,3)4)6-7-16(14)19/h13-15H,5-12H2,1-4H3
InChIKeyOPKGFBIVBPOJOV-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.13
Rot. Bonds2

About 4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one

4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one (PubChem CID 62972438) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one
PubChem CID62972438
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one
SMILESCC1CN(CC2CC(C(C)(C)C)CCC2=O)CCCO1
InChIInChI=1S/C17H31NO2/c1-13-11-18(8-5-9-20-13)12-14-10-15(17(2,3)4)6-7-16(14)19/h13-15H,5-12H2,1-4H3
InChIKeyOPKGFBIVBPOJOV-UHFFFAOYSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one (CID 62972438) is 4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one is CC1CN(CC2CC(C(C)(C)C)CCC2=O)CCCO1.
What is the InChIKey of 4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one?
The InChIKey is OPKGFBIVBPOJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-13-11-18(8-5-9-20-13)12-14-10-15(17(2,3)4)6-7-16(14)19/h13-15H,5-12H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one?
4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one has a molecular weight of 281.44 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one is sourced from PubChem (CID 62972438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).