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

C23H43NO — CID 158647946

IUPACethane;1,2,3,5,6-penta(propan-2-yl)-4H-azepin-7-one
SMILESCC.CC(C)C1=C(C(C)C)C(=O)N(C(C)C)C(C(C)C)=C(C(C)C)C1
InChIInChI=1S/C21H37NO.C2H6/c1-12(2)17-11-18(13(3)4)20(15(7)8)22(16(9)10)21(23)19(17)14(5)6;1-2/h12-16H,11H2,1-10H3;1-2H3
InChIKeyIBEVNXYDOAFZSJ-UHFFFAOYSA-N
MW349.60 g/mol
LogP6.83
Rot. Bonds5

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

ethane;1,2,3,5,6-penta(propan-2-yl)-4H-azepin-7-one (PubChem CID 158647946) has the molecular formula C23H43NO and a molecular weight of 349.60 g/mol. Its IUPAC name is ethane;1,2,3,5,6-penta(propan-2-yl)-4H-azepin-7-one.

Molecular Properties

Compound Nameethane;1,2,3,5,6-penta(propan-2-yl)-4H-azepin-7-one
PubChem CID158647946
Molecular FormulaC23H43NO
Molecular Weight349.60 g/mol
Exact Mass349.33
IUPAC Nameethane;1,2,3,5,6-penta(propan-2-yl)-4H-azepin-7-one
SMILESCC.CC(C)C1=C(C(C)C)C(=O)N(C(C)C)C(C(C)C)=C(C(C)C)C1
InChIInChI=1S/C21H37NO.C2H6/c1-12(2)17-11-18(13(3)4)20(15(7)8)22(16(9)10)21(23)19(17)14(5)6;1-2/h12-16H,11H2,1-10H3;1-2H3
InChIKeyIBEVNXYDOAFZSJ-UHFFFAOYSA-N
XLogP6.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.60
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethyl-2,3,5,6-tetramethyl-4-propyl-4H-azepin-7-one
CID 21050594
4-methyl-1,2,3-tri(propan-2-yl)-2H-pyrrol-5-one
CID 58045174
N-(2,4-dimethylpent-2-en-3-yl)-3-methyl-N,2-di(propan-2-yl)but-2-enamide
CID 58801036
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
1,3,4,5,6-Penta(propan-2-yl)pyridin-2-one
CID 159198146
ethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one
CID 159982204
1,3,4,5,6-penta(propan-2-yl)-2H-azepin-7-one
CID 159982205
Ethane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)pyridin-2-one
CID 160995370

Frequently Asked Questions

What is the IUPAC name of ethane;1,2,3,5,6-penta(propan-2-yl)-4H-azepin-7-one?
The IUPAC name of ethane;1,2,3,5,6-penta(propan-2-yl)-4H-azepin-7-one (CID 158647946) is ethane;1,2,3,5,6-penta(propan-2-yl)-4H-azepin-7-one.
What is the SMILES notation for ethane;1,2,3,5,6-penta(propan-2-yl)-4H-azepin-7-one?
The canonical SMILES for ethane;1,2,3,5,6-penta(propan-2-yl)-4H-azepin-7-one is CC.CC(C)C1=C(C(C)C)C(=O)N(C(C)C)C(C(C)C)=C(C(C)C)C1.
What is the InChIKey of ethane;1,2,3,5,6-penta(propan-2-yl)-4H-azepin-7-one?
The InChIKey is IBEVNXYDOAFZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO.C2H6/c1-12(2)17-11-18(13(3)4)20(15(7)8)22(16(9)10)21(23)19(17)14(5)6;1-2/h12-16H,11H2,1-10H3;1-2H3.
What are the key properties of ethane;1,2,3,5,6-penta(propan-2-yl)-4H-azepin-7-one?
ethane;1,2,3,5,6-penta(propan-2-yl)-4H-azepin-7-one has a molecular weight of 349.60 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,2,3,5,6-penta(propan-2-yl)-4H-azepin-7-one is sourced from PubChem (CID 158647946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).