5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

C17H17BrN2O — CID 20896304

IUPAC5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC1CC(=O)N(Cc2ccc(Br)cc2)c2ccccc2N1
InChIInChI=1S/C17H17BrN2O/c1-12-10-17(21)20(11-13-6-8-14(18)9-7-13)16-5-3-2-4-15(16)19-12/h2-9,12,19H,10-11H2,1H3
InChIKeyHNGGXBRVFPRDAH-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.19
Rot. Bonds2

About 5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 20896304) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID20896304
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC1CC(=O)N(Cc2ccc(Br)cc2)c2ccccc2N1
InChIInChI=1S/C17H17BrN2O/c1-12-10-17(21)20(11-13-6-8-14(18)9-7-13)16-5-3-2-4-15(16)19-12/h2-9,12,19H,10-11H2,1H3
InChIKeyHNGGXBRVFPRDAH-UHFFFAOYSA-N
XLogP4.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of 5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (CID 20896304) is 5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for 5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is CC1CC(=O)N(Cc2ccc(Br)cc2)c2ccccc2N1.
What is the InChIKey of 5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is HNGGXBRVFPRDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-12-10-17(21)20(11-13-6-8-14(18)9-7-13)16-5-3-2-4-15(16)19-12/h2-9,12,19H,10-11H2,1H3.
What are the key properties of 5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 345.24 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 20896304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).