3-tert-butyl-4,5,6,7-tetra(propan-2-yl)-6,7-dihydro-1H-1,3-diazepin-2-one

C21H40N2O — CID 166753029

IUPAC3-tert-butyl-4,5,6,7-tetra(propan-2-yl)-6,7-dihydro-1H-1,3-diazepin-2-one
SMILESCC(C)C1=C(C(C)C)N(C(C)(C)C)C(=O)NC(C(C)C)C1C(C)C
InChIInChI=1S/C21H40N2O/c1-12(2)16-17(13(3)4)19(15(7)8)23(21(9,10)11)20(24)22-18(16)14(5)6/h12-16,18H,1-11H3,(H,22,24)
InChIKeyZXXBQUUYBFBGOL-UHFFFAOYSA-N
MW336.56 g/mol
LogP5.67
Rot. Bonds4

About 3-tert-butyl-4,5,6,7-tetra(propan-2-yl)-6,7-dihydro-1H-1,3-diazepin-2-one

3-tert-butyl-4,5,6,7-tetra(propan-2-yl)-6,7-dihydro-1H-1,3-diazepin-2-one (PubChem CID 166753029) has the molecular formula C21H40N2O and a molecular weight of 336.56 g/mol. Its IUPAC name is 3-tert-butyl-4,5,6,7-tetra(propan-2-yl)-6,7-dihydro-1H-1,3-diazepin-2-one.

Molecular Properties

Compound Name3-tert-butyl-4,5,6,7-tetra(propan-2-yl)-6,7-dihydro-1H-1,3-diazepin-2-one
PubChem CID166753029
Molecular FormulaC21H40N2O
Molecular Weight336.56 g/mol
Exact Mass336.31
IUPAC Name3-tert-butyl-4,5,6,7-tetra(propan-2-yl)-6,7-dihydro-1H-1,3-diazepin-2-one
SMILESCC(C)C1=C(C(C)C)N(C(C)(C)C)C(=O)NC(C(C)C)C1C(C)C
InChIInChI=1S/C21H40N2O/c1-12(2)16-17(13(3)4)19(15(7)8)23(21(9,10)11)20(24)22-18(16)14(5)6/h12-16,18H,1-11H3,(H,22,24)
InChIKeyZXXBQUUYBFBGOL-UHFFFAOYSA-N
XLogP5.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,5,6,7-tetra(propan-2-yl)-6,7-dihydro-1H-1,3-diazepin-2-one?
The IUPAC name of 3-tert-butyl-4,5,6,7-tetra(propan-2-yl)-6,7-dihydro-1H-1,3-diazepin-2-one (CID 166753029) is 3-tert-butyl-4,5,6,7-tetra(propan-2-yl)-6,7-dihydro-1H-1,3-diazepin-2-one.
What is the SMILES notation for 3-tert-butyl-4,5,6,7-tetra(propan-2-yl)-6,7-dihydro-1H-1,3-diazepin-2-one?
The canonical SMILES for 3-tert-butyl-4,5,6,7-tetra(propan-2-yl)-6,7-dihydro-1H-1,3-diazepin-2-one is CC(C)C1=C(C(C)C)N(C(C)(C)C)C(=O)NC(C(C)C)C1C(C)C.
What is the InChIKey of 3-tert-butyl-4,5,6,7-tetra(propan-2-yl)-6,7-dihydro-1H-1,3-diazepin-2-one?
The InChIKey is ZXXBQUUYBFBGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O/c1-12(2)16-17(13(3)4)19(15(7)8)23(21(9,10)11)20(24)22-18(16)14(5)6/h12-16,18H,1-11H3,(H,22,24).
What are the key properties of 3-tert-butyl-4,5,6,7-tetra(propan-2-yl)-6,7-dihydro-1H-1,3-diazepin-2-one?
3-tert-butyl-4,5,6,7-tetra(propan-2-yl)-6,7-dihydro-1H-1,3-diazepin-2-one has a molecular weight of 336.56 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4,5,6,7-tetra(propan-2-yl)-6,7-dihydro-1H-1,3-diazepin-2-one is sourced from PubChem (CID 166753029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).