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

C26H52N2O — CID 159690810

IUPACethane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one
SMILESCC.CC(C)C.CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)N(C(C)C)C(=O)N1
InChIInChI=1S/C20H36N2O.C4H10.C2H6/c1-11(2)16-17(12(3)4)19(14(7)8)22(15(9)10)20(23)21-18(16)13(5)6;1-4(2)3;1-2/h11-15H,1-10H3,(H,21,23);4H,1-3H3;1-2H3
InChIKeyMWJQXWPRVTWIBF-UHFFFAOYSA-N
MW408.72 g/mol
LogP8.24
Rot. Bonds5

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

ethane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one (PubChem CID 159690810) has the molecular formula C26H52N2O and a molecular weight of 408.72 g/mol. Its IUPAC name is ethane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one.

Molecular Properties

Compound Nameethane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one
PubChem CID159690810
Molecular FormulaC26H52N2O
Molecular Weight408.72 g/mol
Exact Mass408.41
IUPAC Nameethane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one
SMILESCC.CC(C)C.CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)N(C(C)C)C(=O)N1
InChIInChI=1S/C20H36N2O.C4H10.C2H6/c1-11(2)16-17(12(3)4)19(14(7)8)22(15(9)10)20(23)21-18(16)13(5)6;1-4(2)3;1-2/h11-15H,1-10H3,(H,21,23);4H,1-3H3;1-2H3
InChIKeyMWJQXWPRVTWIBF-UHFFFAOYSA-N
XLogP8.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.72
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one?
The IUPAC name of ethane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one (CID 159690810) is ethane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one.
What is the SMILES notation for ethane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one?
The canonical SMILES for ethane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one is CC.CC(C)C.CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)N(C(C)C)C(=O)N1.
What is the InChIKey of ethane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one?
The InChIKey is MWJQXWPRVTWIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O.C4H10.C2H6/c1-11(2)16-17(12(3)4)19(14(7)8)22(15(9)10)20(23)21-18(16)13(5)6;1-4(2)3;1-2/h11-15H,1-10H3,(H,21,23);4H,1-3H3;1-2H3.
What are the key properties of ethane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one?
ethane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one has a molecular weight of 408.72 g/mol, XLogP of 8.24, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one is sourced from PubChem (CID 159690810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).