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

C23H43NO — CID 159042837

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

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

ethane;1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one (PubChem CID 159042837) has the molecular formula C23H43NO and a molecular weight of 349.60 g/mol. Its IUPAC name is ethane;1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one.

Molecular Properties

Compound Nameethane;1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one
PubChem CID159042837
Molecular FormulaC23H43NO
Molecular Weight349.60 g/mol
Exact Mass349.33
IUPAC Nameethane;1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one
SMILESCC.CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)N(C(C)C)C(=O)C1
InChIInChI=1S/C21H37NO.C2H6/c1-12(2)17-11-18(23)22(16(9)10)21(15(7)8)20(14(5)6)19(17)13(3)4;1-2/h12-16H,11H2,1-10H3;1-2H3
InChIKeyJWGZOADGQOLANT-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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Frequently Asked Questions

What is the IUPAC name of ethane;1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one?
The IUPAC name of ethane;1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one (CID 159042837) is ethane;1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one.
What is the SMILES notation for ethane;1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one?
The canonical SMILES for ethane;1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one is CC.CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)N(C(C)C)C(=O)C1.
What is the InChIKey of ethane;1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one?
The InChIKey is JWGZOADGQOLANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO.C2H6/c1-12(2)17-11-18(23)22(16(9)10)21(15(7)8)20(14(5)6)19(17)13(3)4;1-2/h12-16H,11H2,1-10H3;1-2H3.
What are the key properties of ethane;1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one?
ethane;1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-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;1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one is sourced from PubChem (CID 159042837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).