azepane;bicyclo[2.2.2]octane;cycloheptane;1,4-diazepane;ethane;pentakis(2-methylpropane);1,4-oxazepane

C61H144N4O — CID 160559147

IUPACazepane;bicyclo[2.2.2]octane;cycloheptane;1,4-diazepane;ethane;pentakis(2-methylpropane);1,4-oxazepane
SMILESC1CC2CCC1CC2.C1CCCCCC1.C1CCCNCC1.C1CNCCNC1.C1CNCCOC1.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C
InChIInChI=1S/C8H14.C7H14.C6H13N.C5H12N2.C5H11NO.5C4H10.5C2H6/c1-2-8-5-3-7(1)4-6-8;2*1-2-4-6-7-5-3-1;1-2-6-4-5-7-3-1;1-2-6-3-5-7-4-1;5*1-4(2)3;5*1-2/h7-8H,1-6H2;1-7H2;7H,1-6H2;6-7H,1-5H2;6H,1-5H2;5*4H,1-3H3;5*1-2H3
InChIKeyQZBQMCRGPNLIPB-UHFFFAOYSA-N
MW949.85 g/mol
LogP19.48
Rot. Bonds

About azepane;bicyclo[2.2.2]octane;cycloheptane;1,4-diazepane;ethane;pentakis(2-methylpropane);1,4-oxazepane

azepane;bicyclo[2.2.2]octane;cycloheptane;1,4-diazepane;ethane;pentakis(2-methylpropane);1,4-oxazepane (PubChem CID 160559147) has the molecular formula C61H144N4O and a molecular weight of 949.85 g/mol. Its IUPAC name is azepane;bicyclo[2.2.2]octane;cycloheptane;1,4-diazepane;ethane;pentakis(2-methylpropane);1,4-oxazepane.

Molecular Properties

Compound Nameazepane;bicyclo[2.2.2]octane;cycloheptane;1,4-diazepane;ethane;pentakis(2-methylpropane);1,4-oxazepane
PubChem CID160559147
Molecular FormulaC61H144N4O
Molecular Weight949.85 g/mol
Exact Mass949.13
IUPAC Nameazepane;bicyclo[2.2.2]octane;cycloheptane;1,4-diazepane;ethane;pentakis(2-methylpropane);1,4-oxazepane
SMILESC1CC2CCC1CC2.C1CCCCCC1.C1CCCNCC1.C1CNCCNC1.C1CNCCOC1.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C
InChIInChI=1S/C8H14.C7H14.C6H13N.C5H12N2.C5H11NO.5C4H10.5C2H6/c1-2-8-5-3-7(1)4-6-8;2*1-2-4-6-7-5-3-1;1-2-6-4-5-7-3-1;1-2-6-3-5-7-4-1;5*1-4(2)3;5*1-2/h7-8H,1-6H2;1-7H2;7H,1-6H2;6-7H,1-5H2;6H,1-5H2;5*4H,1-3H3;5*1-2H3
InChIKeyQZBQMCRGPNLIPB-UHFFFAOYSA-N
XLogP19.48
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.85
LogP ≤ 519.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azepane;bicyclo[2.2.2]octane;cycloheptane;1,4-diazepane;ethane;pentakis(2-methylpropane);1,4-oxazepane?
The IUPAC name of azepane;bicyclo[2.2.2]octane;cycloheptane;1,4-diazepane;ethane;pentakis(2-methylpropane);1,4-oxazepane (CID 160559147) is azepane;bicyclo[2.2.2]octane;cycloheptane;1,4-diazepane;ethane;pentakis(2-methylpropane);1,4-oxazepane.
What is the SMILES notation for azepane;bicyclo[2.2.2]octane;cycloheptane;1,4-diazepane;ethane;pentakis(2-methylpropane);1,4-oxazepane?
The canonical SMILES for azepane;bicyclo[2.2.2]octane;cycloheptane;1,4-diazepane;ethane;pentakis(2-methylpropane);1,4-oxazepane is C1CC2CCC1CC2.C1CCCCCC1.C1CCCNCC1.C1CNCCNC1.C1CNCCOC1.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.
What is the InChIKey of azepane;bicyclo[2.2.2]octane;cycloheptane;1,4-diazepane;ethane;pentakis(2-methylpropane);1,4-oxazepane?
The InChIKey is QZBQMCRGPNLIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14.C7H14.C6H13N.C5H12N2.C5H11NO.5C4H10.5C2H6/c1-2-8-5-3-7(1)4-6-8;2*1-2-4-6-7-5-3-1;1-2-6-4-5-7-3-1;1-2-6-3-5-7-4-1;5*1-4(2)3;5*1-2/h7-8H,1-6H2;1-7H2;7H,1-6H2;6-7H,1-5H2;6H,1-5H2;5*4H,1-3H3;5*1-2H3.
What are the key properties of azepane;bicyclo[2.2.2]octane;cycloheptane;1,4-diazepane;ethane;pentakis(2-methylpropane);1,4-oxazepane?
azepane;bicyclo[2.2.2]octane;cycloheptane;1,4-diazepane;ethane;pentakis(2-methylpropane);1,4-oxazepane has a molecular weight of 949.85 g/mol, XLogP of 19.48, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepane;bicyclo[2.2.2]octane;cycloheptane;1,4-diazepane;ethane;pentakis(2-methylpropane);1,4-oxazepane is sourced from PubChem (CID 160559147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).