(3S)-7-bromo-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C13H17BrN2O — CID 124517146

IUPAC(3S)-7-bromo-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCC(C)C[C@H]1CNc2ccc(Br)cc2NC1=O
InChIInChI=1S/C13H17BrN2O/c1-8(2)5-9-7-15-11-4-3-10(14)6-12(11)16-13(9)17/h3-4,6,8-9,15H,5,7H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyRNOBCTPUISZTJF-VIFPVBQESA-N
MW297.20 g/mol
LogP3.48
Rot. Bonds2

About (3S)-7-bromo-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

(3S)-7-bromo-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 124517146) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (3S)-7-bromo-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(3S)-7-bromo-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID124517146
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(3S)-7-bromo-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCC(C)C[C@H]1CNc2ccc(Br)cc2NC1=O
InChIInChI=1S/C13H17BrN2O/c1-8(2)5-9-7-15-11-4-3-10(14)6-12(11)16-13(9)17/h3-4,6,8-9,15H,5,7H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyRNOBCTPUISZTJF-VIFPVBQESA-N
XLogP3.48
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 83008216
7-bromo-3-(2-methylpropyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 79290407
3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid
CID 117202166
3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 79291109
5-methyl-3-(2-methylpropyl)-2,3-dihydro-1H-indole
CID 106820143
(3R)-5-bromo-3-ethyl-2,3-dihydro-1H-indole
CID 95430883
5-methoxy-3-(2-methylpropyl)-2,3-dihydro-1H-indole
CID 106986376
(5-bromo-2,3-dihydro-1H-indol-3-yl)methanol
CID 71068546
5-bromo-3-pent-3-ynyl-2,3-dihydro-1H-indole
CID 106986488
(6-bromo-2,3-dihydro-1H-indol-3-yl)methanamine
CID 82276709
3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid
CID 117202167
7-bromo-3-phenyl-3,4-dihydro-1H-quinoxalin-2-one
CID 79290898

Frequently Asked Questions

What is the IUPAC name of (3S)-7-bromo-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of (3S)-7-bromo-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 124517146) is (3S)-7-bromo-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for (3S)-7-bromo-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for (3S)-7-bromo-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is CC(C)C[C@H]1CNc2ccc(Br)cc2NC1=O.
What is the InChIKey of (3S)-7-bromo-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is RNOBCTPUISZTJF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-8(2)5-9-7-15-11-4-3-10(14)6-12(11)16-13(9)17/h3-4,6,8-9,15H,5,7H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (3S)-7-bromo-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
(3S)-7-bromo-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 297.20 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-bromo-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 124517146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).