4-[(4-bromophenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one

C14H19BrN2O — CID 115100592

IUPAC4-[(4-bromophenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one
SMILESCC1(C)CNCCN(Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C14H19BrN2O/c1-14(2)10-16-7-8-17(13(14)18)9-11-3-5-12(15)6-4-11/h3-6,16H,7-10H2,1-2H3
InChIKeyOLRFSZCEWQEWON-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.41
Rot. Bonds2

About 4-[(4-bromophenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one

4-[(4-bromophenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one (PubChem CID 115100592) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one
PubChem CID115100592
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name4-[(4-bromophenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one
SMILESCC1(C)CNCCN(Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C14H19BrN2O/c1-14(2)10-16-7-8-17(13(14)18)9-11-3-5-12(15)6-4-11/h3-6,16H,7-10H2,1-2H3
InChIKeyOLRFSZCEWQEWON-UHFFFAOYSA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(4-bromophenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one (CID 115100592) is 4-[(4-bromophenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(4-bromophenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one is CC1(C)CNCCN(Cc2ccc(Br)cc2)C1=O.
What is the InChIKey of 4-[(4-bromophenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one?
The InChIKey is OLRFSZCEWQEWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-14(2)10-16-7-8-17(13(14)18)9-11-3-5-12(15)6-4-11/h3-6,16H,7-10H2,1-2H3.
What are the key properties of 4-[(4-bromophenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one?
4-[(4-bromophenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one has a molecular weight of 311.22 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one is sourced from PubChem (CID 115100592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).