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

C21H37NO — CID 159042838

IUPAC1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one
SMILESCC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)N(C(C)C)C(=O)C1
InChIInChI=1S/C21H37NO/c1-12(2)17-11-18(23)22(16(9)10)21(15(7)8)20(14(5)6)19(17)13(3)4/h12-16H,11H2,1-10H3
InChIKeyZAUGLOTZZUXZEE-UHFFFAOYSA-N
MW319.53 g/mol
LogP5.80
Rot. Bonds5

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

1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one (PubChem CID 159042838) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one.

Molecular Properties

Compound Name1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one
PubChem CID159042838
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one
SMILESCC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)N(C(C)C)C(=O)C1
InChIInChI=1S/C21H37NO/c1-12(2)17-11-18(23)22(16(9)10)21(15(7)8)20(14(5)6)19(17)13(3)4/h12-16H,11H2,1-10H3
InChIKeyZAUGLOTZZUXZEE-UHFFFAOYSA-N
XLogP5.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one?
The IUPAC name of 1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one (CID 159042838) is 1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one.
What is the SMILES notation for 1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one?
The canonical SMILES for 1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one is 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 1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one?
The InChIKey is ZAUGLOTZZUXZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-12(2)17-11-18(23)22(16(9)10)21(15(7)8)20(14(5)6)19(17)13(3)4/h12-16H,11H2,1-10H3.
What are the key properties of 1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one?
1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one has a molecular weight of 319.53 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,7-penta(propan-2-yl)-3H-azepin-2-one is sourced from PubChem (CID 159042838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).