3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid

C13H17BrN2O2 — CID 84645488

IUPAC3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid
SMILESCc1cc(Br)c2c(c1)NCCCN2CCC(=O)O
InChIInChI=1S/C13H17BrN2O2/c1-9-7-10(14)13-11(8-9)15-4-2-5-16(13)6-3-12(17)18/h7-8,15H,2-6H2,1H3,(H,17,18)
InChIKeyXVYXRHMMIRLYJV-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.85
Rot. Bonds3

About 3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid

3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid (PubChem CID 84645488) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid
PubChem CID84645488
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid
SMILESCc1cc(Br)c2c(c1)NCCCN2CCC(=O)O
InChIInChI=1S/C13H17BrN2O2/c1-9-7-10(14)13-11(8-9)15-4-2-5-16(13)6-3-12(17)18/h7-8,15H,2-6H2,1H3,(H,17,18)
InChIKeyXVYXRHMMIRLYJV-UHFFFAOYSA-N
XLogP2.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid
CID 84633195
3-(5-bromo-7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
CID 84646884
3-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
CID 84646998
3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
CID 84638868
2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid
CID 84635488
3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
CID 84646997
1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 84643146
3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid
CID 84642307
3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid
CID 4741828
3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide
CID 64852380
2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid
CID 84633183
2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid
CID 84646886

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid?
The IUPAC name of 3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid (CID 84645488) is 3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid.
What is the SMILES notation for 3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid?
The canonical SMILES for 3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid is Cc1cc(Br)c2c(c1)NCCCN2CCC(=O)O.
What is the InChIKey of 3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid?
The InChIKey is XVYXRHMMIRLYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9-7-10(14)13-11(8-9)15-4-2-5-16(13)6-3-12(17)18/h7-8,15H,2-6H2,1H3,(H,17,18).
What are the key properties of 3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid?
3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid has a molecular weight of 313.19 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid is sourced from PubChem (CID 84645488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).