2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide

C26H20BrN3O — CID 141368478

IUPAC2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(N2C=CCNc3c2ccc2ccccc32)cc1)c1ccccc1Br
InChIInChI=1S/C26H20BrN3O/c27-23-9-4-3-8-22(23)26(31)29-19-11-13-20(14-12-19)30-17-5-16-28-25-21-7-2-1-6-18(21)10-15-24(25)30/h1-15,17,28H,16H2,(H,29,31)
InChIKeyGKZAYMYDRAKZJO-UHFFFAOYSA-N
MW470.37 g/mol
LogP6.93
Rot. Bonds3

About 2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide

2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide (PubChem CID 141368478) has the molecular formula C26H20BrN3O and a molecular weight of 470.37 g/mol. Its IUPAC name is 2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide
PubChem CID141368478
Molecular FormulaC26H20BrN3O
Molecular Weight470.37 g/mol
Exact Mass469.08
IUPAC Name2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(N2C=CCNc3c2ccc2ccccc32)cc1)c1ccccc1Br
InChIInChI=1S/C26H20BrN3O/c27-23-9-4-3-8-22(23)26(31)29-19-11-13-20(14-12-19)30-17-5-16-28-25-21-7-2-1-6-18(21)10-15-24(25)30/h1-15,17,28H,16H2,(H,29,31)
InChIKeyGKZAYMYDRAKZJO-UHFFFAOYSA-N
XLogP6.93
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-chloro-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide
CID 141368454
N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-hydroxy-6-methylbenzamide
CID 141368489
N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-ethyl-6-hydroxybenzamide
CID 141368509
N-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide
CID 141368495
N-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide
CID 141368486
2-bromo-N-(4-morpholin-4-ylphenyl)benzamide
CID 1181771
2-bromo-N-naphthalen-2-ylbenzamide
CID 4259663
2-bromo-N-(4-imidazol-1-ylphenyl)benzamide
CID 37239314
2-bromo-N-[4-(hydroxymethyl)phenyl]benzamide
CID 64792802
2-bromo-N-(3-bromo-4-morpholin-4-ylphenyl)benzamide
CID 17220671
N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride
CID 71657266
3-[(2-bromobenzoyl)amino]-N-(4-fluorophenyl)-1-benzofuran-2-carboxamide
CID 16814568

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide (CID 141368478) is 2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide is O=C(Nc1ccc(N2C=CCNc3c2ccc2ccccc32)cc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide?
The InChIKey is GKZAYMYDRAKZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN3O/c27-23-9-4-3-8-22(23)26(31)29-19-11-13-20(14-12-19)30-17-5-16-28-25-21-7-2-1-6-18(21)10-15-24(25)30/h1-15,17,28H,16H2,(H,29,31).
What are the key properties of 2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide?
2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide has a molecular weight of 470.37 g/mol, XLogP of 6.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide is sourced from PubChem (CID 141368478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).