4,6-ditert-butyl-7-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one

C16H30N2O — CID 70667313

IUPAC4,6-ditert-butyl-7-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESCC(C)C1=C(C(C)(C)C)CN(C(C)(C)C)CC(=O)N1
InChIInChI=1S/C16H30N2O/c1-11(2)14-12(15(3,4)5)9-18(16(6,7)8)10-13(19)17-14/h11H,9-10H2,1-8H3,(H,17,19)
InChIKeyVRRVOOUJBQODGQ-UHFFFAOYSA-N
MW266.43 g/mol
LogP3.17
Rot. Bonds1

About 4,6-ditert-butyl-7-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one

4,6-ditert-butyl-7-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one (PubChem CID 70667313) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 4,6-ditert-butyl-7-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one.

Molecular Properties

Compound Name4,6-ditert-butyl-7-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one
PubChem CID70667313
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name4,6-ditert-butyl-7-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESCC(C)C1=C(C(C)(C)C)CN(C(C)(C)C)CC(=O)N1
InChIInChI=1S/C16H30N2O/c1-11(2)14-12(15(3,4)5)9-18(16(6,7)8)10-13(19)17-14/h11H,9-10H2,1-8H3,(H,17,19)
InChIKeyVRRVOOUJBQODGQ-UHFFFAOYSA-N
XLogP3.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-7-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one?
The IUPAC name of 4,6-ditert-butyl-7-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one (CID 70667313) is 4,6-ditert-butyl-7-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one.
What is the SMILES notation for 4,6-ditert-butyl-7-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one?
The canonical SMILES for 4,6-ditert-butyl-7-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one is CC(C)C1=C(C(C)(C)C)CN(C(C)(C)C)CC(=O)N1.
What is the InChIKey of 4,6-ditert-butyl-7-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one?
The InChIKey is VRRVOOUJBQODGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-11(2)14-12(15(3,4)5)9-18(16(6,7)8)10-13(19)17-14/h11H,9-10H2,1-8H3,(H,17,19).
What are the key properties of 4,6-ditert-butyl-7-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one?
4,6-ditert-butyl-7-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one has a molecular weight of 266.43 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-7-propan-2-yl-3,5-dihydro-1H-1,4-diazepin-2-one is sourced from PubChem (CID 70667313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).