1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one

C16H24BrN3O — CID 63069992

IUPAC1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one
SMILESCC(C)(C)NCc1ccc(Br)cc1N1CCNC(=O)CC1
InChIInChI=1S/C16H24BrN3O/c1-16(2,3)19-11-12-4-5-13(17)10-14(12)20-8-6-15(21)18-7-9-20/h4-5,10,19H,6-9,11H2,1-3H3,(H,18,21)
InChIKeyVTHRSLJGZNOGKS-UHFFFAOYSA-N
MW354.29 g/mol
LogP2.66
Rot. Bonds3

About 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one

1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one (PubChem CID 63069992) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one
PubChem CID63069992
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one
SMILESCC(C)(C)NCc1ccc(Br)cc1N1CCNC(=O)CC1
InChIInChI=1S/C16H24BrN3O/c1-16(2,3)19-11-12-4-5-13(17)10-14(12)20-8-6-15(21)18-7-9-20/h4-5,10,19H,6-9,11H2,1-3H3,(H,18,21)
InChIKeyVTHRSLJGZNOGKS-UHFFFAOYSA-N
XLogP2.66
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one (CID 63069992) is 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one is CC(C)(C)NCc1ccc(Br)cc1N1CCNC(=O)CC1.
What is the InChIKey of 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one?
The InChIKey is VTHRSLJGZNOGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-16(2,3)19-11-12-4-5-13(17)10-14(12)20-8-6-15(21)18-7-9-20/h4-5,10,19H,6-9,11H2,1-3H3,(H,18,21).
What are the key properties of 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one?
1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one has a molecular weight of 354.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63069992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).