N-[7-bromo-1-(2-prop-2-enoyl-3,4,5,6-tetrahydrodiazepin-7-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide

C22H21BrN6O2 — CID 129290572

IUPACN-[7-bromo-1-(2-prop-2-enoyl-3,4,5,6-tetrahydrodiazepin-7-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3cncc(C)c3)nc3cccc(Br)c32)=N1
InChIInChI=1S/C22H21BrN6O2/c1-3-19(30)28-10-5-4-9-18(27-28)29-20-16(23)7-6-8-17(20)25-22(29)26-21(31)15-11-14(2)12-24-13-15/h3,6-8,11-13H,1,4-5,9-10H2,2H3,(H,25,26,31)
InChIKeyLLNOOYXPNAWMTK-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.11
Rot. Bonds3

About N-[7-bromo-1-(2-prop-2-enoyl-3,4,5,6-tetrahydrodiazepin-7-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide

N-[7-bromo-1-(2-prop-2-enoyl-3,4,5,6-tetrahydrodiazepin-7-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide (PubChem CID 129290572) has the molecular formula C22H21BrN6O2 and a molecular weight of 481.35 g/mol. Its IUPAC name is N-[7-bromo-1-(2-prop-2-enoyl-3,4,5,6-tetrahydrodiazepin-7-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[7-bromo-1-(2-prop-2-enoyl-3,4,5,6-tetrahydrodiazepin-7-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide
PubChem CID129290572
Molecular FormulaC22H21BrN6O2
Molecular Weight481.35 g/mol
Exact Mass480.09
IUPAC NameN-[7-bromo-1-(2-prop-2-enoyl-3,4,5,6-tetrahydrodiazepin-7-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3cncc(C)c3)nc3cccc(Br)c32)=N1
InChIInChI=1S/C22H21BrN6O2/c1-3-19(30)28-10-5-4-9-18(27-28)29-20-16(23)7-6-8-17(20)25-22(29)26-21(31)15-11-14(2)12-24-13-15/h3,6-8,11-13H,1,4-5,9-10H2,2H3,(H,25,26,31)
InChIKeyLLNOOYXPNAWMTK-UHFFFAOYSA-N
XLogP4.11
TPSA92.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[7-bromo-1-(4-prop-2-enoyl-1,4-diazepan-1-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide
CID 129290574
N-[7-bromo-1-(4,5,6,7-tetrahydro-1H-diazepin-3-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide;N-[7-bromo-1-(2,5,6,7-tetrahydro-1H-1,2,4-triazepin-3-yl)benzimidazol-2-yl]benzamide
CID 159541549
N-[7-bromo-1-(4-prop-2-enoyl-1,4-diazepan-1-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide;N-[7-bromo-1-(2-prop-2-enoyl-3,4,5,6-tetrahydrodiazepin-7-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide;N-[7-bromo-1-(1-prop-2-enoyl-2,5,6,7-tetrahydro-1,2,4-triazepin-3-yl)benzimidazol-2-yl]benzamide;N-[7-chloro-5-(1-ethylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide;N-[7-chloro-6-(1-ethylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide
CID 160657029
N-[7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]benzamide
CID 118223783
3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
CID 123519399
N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118223719
N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide
CID 118223658
N-(3,5-dimethylphenyl)-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
CID 109102567
N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide
CID 169308259
N-(3-methylphenyl)-5-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109225773
N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide
CID 123403076
N-(2-amino-6-bromo-4-methylphenyl)-5-methylpyridine-3-carboxamide
CID 116813683

Frequently Asked Questions

What is the IUPAC name of N-[7-bromo-1-(2-prop-2-enoyl-3,4,5,6-tetrahydrodiazepin-7-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide?
The IUPAC name of N-[7-bromo-1-(2-prop-2-enoyl-3,4,5,6-tetrahydrodiazepin-7-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide (CID 129290572) is N-[7-bromo-1-(2-prop-2-enoyl-3,4,5,6-tetrahydrodiazepin-7-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[7-bromo-1-(2-prop-2-enoyl-3,4,5,6-tetrahydrodiazepin-7-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-[7-bromo-1-(2-prop-2-enoyl-3,4,5,6-tetrahydrodiazepin-7-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide is C=CC(=O)N1CCCCC(n2c(NC(=O)c3cncc(C)c3)nc3cccc(Br)c32)=N1.
What is the InChIKey of N-[7-bromo-1-(2-prop-2-enoyl-3,4,5,6-tetrahydrodiazepin-7-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide?
The InChIKey is LLNOOYXPNAWMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O2/c1-3-19(30)28-10-5-4-9-18(27-28)29-20-16(23)7-6-8-17(20)25-22(29)26-21(31)15-11-14(2)12-24-13-15/h3,6-8,11-13H,1,4-5,9-10H2,2H3,(H,25,26,31).
What are the key properties of N-[7-bromo-1-(2-prop-2-enoyl-3,4,5,6-tetrahydrodiazepin-7-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide?
N-[7-bromo-1-(2-prop-2-enoyl-3,4,5,6-tetrahydrodiazepin-7-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide has a molecular weight of 481.35 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bromo-1-(2-prop-2-enoyl-3,4,5,6-tetrahydrodiazepin-7-yl)benzimidazol-2-yl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 129290572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).