ethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one

C27H53NO — CID 159982204

IUPACethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one
SMILESCC.CC(C)C.CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)C(=O)N(C(C)C)C1
InChIInChI=1S/C21H37NO.C4H10.C2H6/c1-12(2)17-11-22(16(9)10)21(23)20(15(7)8)19(14(5)6)18(17)13(3)4;1-4(2)3;1-2/h12-16H,11H2,1-10H3;4H,1-3H3;1-2H3
InChIKeyOFXJNKXPAGODJY-UHFFFAOYSA-N
MW407.73 g/mol
LogP8.14
Rot. Bonds5

About ethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one

ethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one (PubChem CID 159982204) has the molecular formula C27H53NO and a molecular weight of 407.73 g/mol. Its IUPAC name is ethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one.

Molecular Properties

Compound Nameethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one
PubChem CID159982204
Molecular FormulaC27H53NO
Molecular Weight407.73 g/mol
Exact Mass407.41
IUPAC Nameethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one
SMILESCC.CC(C)C.CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)C(=O)N(C(C)C)C1
InChIInChI=1S/C21H37NO.C4H10.C2H6/c1-12(2)17-11-22(16(9)10)21(23)20(15(7)8)19(14(5)6)18(17)13(3)4;1-4(2)3;1-2/h12-16H,11H2,1-10H3;4H,1-3H3;1-2H3
InChIKeyOFXJNKXPAGODJY-UHFFFAOYSA-N
XLogP8.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.73
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one with MolForge

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Related Compounds

1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one
CID 20871979
5,6-ditert-butyl-1-propyl-3,4-dihydro-2H-azepin-7-one
CID 23552364
4-methyl-1,2,3-tri(propan-2-yl)-2H-pyrrol-5-one
CID 58045174
5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one
CID 58414418
N-(2,4-dimethylpent-2-en-3-yl)-3-methyl-N,2-di(propan-2-yl)but-2-enamide
CID 58801036
1,5,6-tritert-butyl-3,4-dihydro-2H-azepin-7-one
CID 59864258
ethane;1,2,3,5,6-penta(propan-2-yl)-4H-azepin-7-one
CID 158647946
1,2,3,5,6-penta(propan-2-yl)-4H-azepin-7-one
CID 158647947
ethane;2-methylpropane;1,2,3,5,6-penta(propan-2-yl)-4H-azepin-7-one
CID 158795896
ethane;1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one
CID 159042837
1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one
CID 159042838
Ethane;1,3,4,5,6-penta(propan-2-yl)pyridin-2-one
CID 159198145

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one?
The IUPAC name of ethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one (CID 159982204) is ethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one.
What is the SMILES notation for ethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one?
The canonical SMILES for ethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one is CC.CC(C)C.CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)C(=O)N(C(C)C)C1.
What is the InChIKey of ethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one?
The InChIKey is OFXJNKXPAGODJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO.C4H10.C2H6/c1-12(2)17-11-22(16(9)10)21(23)20(15(7)8)19(14(5)6)18(17)13(3)4;1-4(2)3;1-2/h12-16H,11H2,1-10H3;4H,1-3H3;1-2H3.
What are the key properties of ethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one?
ethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one has a molecular weight of 407.73 g/mol, XLogP of 8.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one is sourced from PubChem (CID 159982204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).