(3R)-6,7-ditert-butyl-3,4-dimethyl-3,5-dihydro-1H-1,4-diazepin-2-one

C15H28N2O — CID 58493331

IUPAC(3R)-6,7-ditert-butyl-3,4-dimethyl-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESC[C@@H]1C(=O)NC(C(C)(C)C)=C(C(C)(C)C)CN1C
InChIInChI=1S/C15H28N2O/c1-10-13(18)16-12(15(5,6)7)11(9-17(10)8)14(2,3)4/h10H,9H2,1-8H3,(H,16,18)/t10-/m1/s1
InChIKeyGAPYFTXIUCQZFA-SNVBAGLBSA-N
MW252.40 g/mol
LogP2.78
Rot. Bonds

About (3R)-6,7-ditert-butyl-3,4-dimethyl-3,5-dihydro-1H-1,4-diazepin-2-one

(3R)-6,7-ditert-butyl-3,4-dimethyl-3,5-dihydro-1H-1,4-diazepin-2-one (PubChem CID 58493331) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is (3R)-6,7-ditert-butyl-3,4-dimethyl-3,5-dihydro-1H-1,4-diazepin-2-one.

Molecular Properties

Compound Name(3R)-6,7-ditert-butyl-3,4-dimethyl-3,5-dihydro-1H-1,4-diazepin-2-one
PubChem CID58493331
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name(3R)-6,7-ditert-butyl-3,4-dimethyl-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESC[C@@H]1C(=O)NC(C(C)(C)C)=C(C(C)(C)C)CN1C
InChIInChI=1S/C15H28N2O/c1-10-13(18)16-12(15(5,6)7)11(9-17(10)8)14(2,3)4/h10H,9H2,1-8H3,(H,16,18)/t10-/m1/s1
InChIKeyGAPYFTXIUCQZFA-SNVBAGLBSA-N
XLogP2.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-6,7-ditert-butyl-3,4-dimethyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The IUPAC name of (3R)-6,7-ditert-butyl-3,4-dimethyl-3,5-dihydro-1H-1,4-diazepin-2-one (CID 58493331) is (3R)-6,7-ditert-butyl-3,4-dimethyl-3,5-dihydro-1H-1,4-diazepin-2-one.
What is the SMILES notation for (3R)-6,7-ditert-butyl-3,4-dimethyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The canonical SMILES for (3R)-6,7-ditert-butyl-3,4-dimethyl-3,5-dihydro-1H-1,4-diazepin-2-one is C[C@@H]1C(=O)NC(C(C)(C)C)=C(C(C)(C)C)CN1C.
What is the InChIKey of (3R)-6,7-ditert-butyl-3,4-dimethyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The InChIKey is GAPYFTXIUCQZFA-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H28N2O/c1-10-13(18)16-12(15(5,6)7)11(9-17(10)8)14(2,3)4/h10H,9H2,1-8H3,(H,16,18)/t10-/m1/s1.
What are the key properties of (3R)-6,7-ditert-butyl-3,4-dimethyl-3,5-dihydro-1H-1,4-diazepin-2-one?
(3R)-6,7-ditert-butyl-3,4-dimethyl-3,5-dihydro-1H-1,4-diazepin-2-one has a molecular weight of 252.40 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6,7-ditert-butyl-3,4-dimethyl-3,5-dihydro-1H-1,4-diazepin-2-one is sourced from PubChem (CID 58493331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).