4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid

C21H15BrN2O2 — CID 10597511

IUPAC4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid
SMILESCN1c2ccccc2N=C(c2ccc(C(=O)O)cc2)c2cc(Br)ccc21
InChIInChI=1S/C21H15BrN2O2/c1-24-18-11-10-15(22)12-16(18)20(23-17-4-2-3-5-19(17)24)13-6-8-14(9-7-13)21(25)26/h2-12H,1H3,(H,25,26)
InChIKeyZNMHUYYTESIEPJ-UHFFFAOYSA-N
MW407.27 g/mol
LogP5.40
Rot. Bonds2

About 4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid

4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid (PubChem CID 10597511) has the molecular formula C21H15BrN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid.

Molecular Properties

Compound Name4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid
PubChem CID10597511
Molecular FormulaC21H15BrN2O2
Molecular Weight407.27 g/mol
Exact Mass406.03
IUPAC Name4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid
SMILESCN1c2ccccc2N=C(c2ccc(C(=O)O)cc2)c2cc(Br)ccc21
InChIInChI=1S/C21H15BrN2O2/c1-24-18-11-10-15(22)12-16(18)20(23-17-4-2-3-5-19(17)24)13-6-8-14(9-7-13)21(25)26/h2-12H,1H3,(H,25,26)
InChIKeyZNMHUYYTESIEPJ-UHFFFAOYSA-N
XLogP5.40
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.27
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid?
The IUPAC name of 4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid (CID 10597511) is 4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid.
What is the SMILES notation for 4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid?
The canonical SMILES for 4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid is CN1c2ccccc2N=C(c2ccc(C(=O)O)cc2)c2cc(Br)ccc21.
What is the InChIKey of 4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid?
The InChIKey is ZNMHUYYTESIEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O2/c1-24-18-11-10-15(22)12-16(18)20(23-17-4-2-3-5-19(17)24)13-6-8-14(9-7-13)21(25)26/h2-12H,1H3,(H,25,26).
What are the key properties of 4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid?
4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid has a molecular weight of 407.27 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid is sourced from PubChem (CID 10597511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).