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

C27H56N2O — CID 167561440

IUPACethane;methane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one
SMILESC.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
InChIInChI=1S/C20H36N2O.C4H10.C2H6.CH4/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;1H4
InChIKeyDSCJYWPRQVBZSA-UHFFFAOYSA-N
MW424.76 g/mol
LogP8.88
Rot. Bonds5

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

ethane;methane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one (PubChem CID 167561440) has the molecular formula C27H56N2O and a molecular weight of 424.76 g/mol. Its IUPAC name is ethane;methane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one.

Molecular Properties

Compound Nameethane;methane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one
PubChem CID167561440
Molecular FormulaC27H56N2O
Molecular Weight424.76 g/mol
Exact Mass424.44
IUPAC Nameethane;methane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one
SMILESC.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
InChIInChI=1S/C20H36N2O.C4H10.C2H6.CH4/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;1H4
InChIKeyDSCJYWPRQVBZSA-UHFFFAOYSA-N
XLogP8.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.76
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one?
The IUPAC name of ethane;methane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one (CID 167561440) is ethane;methane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one.
What is the SMILES notation for ethane;methane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one?
The canonical SMILES for ethane;methane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one is C.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;methane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one?
The InChIKey is DSCJYWPRQVBZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O.C4H10.C2H6.CH4/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;1H4.
What are the key properties of ethane;methane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one?
ethane;methane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one has a molecular weight of 424.76 g/mol, XLogP of 8.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-methylpropane;3,4,5,6,7-penta(propan-2-yl)-1H-1,3-diazepin-2-one is sourced from PubChem (CID 167561440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).