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

C16H30N2O — CID 23552419

IUPAC6,7-ditert-butyl-4-propyl-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESCCCN1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C16H30N2O/c1-8-9-18-10-12(15(2,3)4)14(16(5,6)7)17-13(19)11-18/h8-11H2,1-7H3,(H,17,19)
InChIKeyHDUHRBZYDYVHHL-UHFFFAOYSA-N
MW266.43 g/mol
LogP3.17
Rot. Bonds2

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

6,7-ditert-butyl-4-propyl-3,5-dihydro-1H-1,4-diazepin-2-one (PubChem CID 23552419) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 6,7-ditert-butyl-4-propyl-3,5-dihydro-1H-1,4-diazepin-2-one.

Molecular Properties

Compound Name6,7-ditert-butyl-4-propyl-3,5-dihydro-1H-1,4-diazepin-2-one
PubChem CID23552419
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name6,7-ditert-butyl-4-propyl-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESCCCN1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C16H30N2O/c1-8-9-18-10-12(15(2,3)4)14(16(5,6)7)17-13(19)11-18/h8-11H2,1-7H3,(H,17,19)
InChIKeyHDUHRBZYDYVHHL-UHFFFAOYSA-N
XLogP3.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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 6,7-ditert-butyl-4-propyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The IUPAC name of 6,7-ditert-butyl-4-propyl-3,5-dihydro-1H-1,4-diazepin-2-one (CID 23552419) is 6,7-ditert-butyl-4-propyl-3,5-dihydro-1H-1,4-diazepin-2-one.
What is the SMILES notation for 6,7-ditert-butyl-4-propyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The canonical SMILES for 6,7-ditert-butyl-4-propyl-3,5-dihydro-1H-1,4-diazepin-2-one is CCCN1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 6,7-ditert-butyl-4-propyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The InChIKey is HDUHRBZYDYVHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-8-9-18-10-12(15(2,3)4)14(16(5,6)7)17-13(19)11-18/h8-11H2,1-7H3,(H,17,19).
What are the key properties of 6,7-ditert-butyl-4-propyl-3,5-dihydro-1H-1,4-diazepin-2-one?
6,7-ditert-butyl-4-propyl-3,5-dihydro-1H-1,4-diazepin-2-one has a molecular weight of 266.43 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-4-propyl-3,5-dihydro-1H-1,4-diazepin-2-one is sourced from PubChem (CID 23552419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).