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

C125H135Br3Cl2N28O12 — CID 160657029

About 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

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 (PubChem CID 160657029) has the molecular formula C125H135Br3Cl2N28O12 and a molecular weight of 2532.26 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160657029
• Molecular Formula: C125H135Br3Cl2N28O12
• Molecular Weight: 2532.26 g/mol
• Exact Mass: 2526.77
• IUPAC Name: 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
• SMILES: C=CC(=O)N1CCCCC(n2c(NC(=O)c3ccccc3)nc3cc(OC4CCN(CC)CC4)cc(Cl)c32)C1.C=CC(=O)N1CCCCC(n2c(NC(=O)c3ccccc3)nc3ccc(OC4CCN(CC)CC4)c(Cl)c32)C1.C=CC(=O)N1CCCCC(n2c(NC(=O)c3cncc(C)c3)nc3cccc(Br)c32)=N1.C=CC(=O)N1CCCN(n2c(NC(=O)c3cncc(C)c3)nc3cccc(Br)c32)CC1.C=CC(=O)N1CCCN=C(n2c(NC(=O)c3ccccc3)nc3cccc(Br)c32)N1
• InChI: InChI=1S/2C30H36ClN5O3.C22H23BrN6O2.C22H21BrN6O2.C21H19BrN6O2/c1-3-27(37)35-15-9-8-12-22(20-35)36-28-25(31)18-24(39-23-13-16-34(4-2)17-14-23)19-26(28)32-30(36)33-29(38)21-10-6-5-7-11-21;1-3-26(37)35-17-9-8-12-22(20-35)36-28-24(32-30(36)33-29(38)21-10-6-5-7-11-21)13-14-25(27(28)31)39-23-15-18-34(4-2)19-16-23;1-3-19(30)27-8-5-9-28(11-10-27)29-20-17(23)6-4-7-18(20)25-22(29)26-21(31)16-12-15(2)13-24-14-16;1-3-19(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;1-2-17(29)27-13-7-12-23-20(26-27)28-18-15(22)10-6-11-16(18)24-21(28)25-19(30)14-8-4-3-5-9-14/h3,5-7,10-11,18-19,22-23H,1,4,8-9,12-17,20H2,2H3,(H,32,33,38);3,5-7,10-11,13-14,22-23H,1,4,8-9,12,15-20H2,2H3,(H,32,33,38);3-4,6-7,12-14H,1,5,8-11H2,2H3,(H,25,26,31);3,6-8,11-13H,1,4-5,9-10H2,2H3,(H,25,26,31);2-6,8-11H,1,7,12-13H2,(H,23,26)(H,24,25,30)
• InChIKey: RLELNKDPZFSVBS-UHFFFAOYSA-N
• XLogP: 21.49
• TPSA: 426.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2532.26
LogP ≤ 5	21.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)N1CCCCC(n2c(NC(=O)c3ccccc3)nc3cc(OC4CCN(CC)CC4)cc(Cl)c32)C1.C=CC(=O)N1CCCCC(n2c(NC(=O)c3ccccc3)nc3ccc(OC4CCN(CC)CC4)c(Cl)c32)C1.C=CC(=O)N1CCCCC(n2c(NC(=O)c3cncc(C)c3)nc3cccc(Br)c32)=N1.C=CC(=O)N1CCCN(n2c(NC(=O)c3cncc(C)c3)nc3cccc(Br)c32)CC1.C=CC(=O)N1CCCN=C(n2c(NC(=O)c3ccccc3)nc3cccc(Br)c32)N1.

What is the InChIKey of 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?

The InChIKey is RLELNKDPZFSVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H36ClN5O3.C22H23BrN6O2.C22H21BrN6O2.C21H19BrN6O2/c1-3-27(37)35-15-9-8-12-22(20-35)36-28-25(31)18-24(39-23-13-16-34(4-2)17-14-23)19-26(28)32-30(36)33-29(38)21-10-6-5-7-11-21;1-3-26(37)35-17-9-8-12-22(20-35)36-28-24(32-30(36)33-29(38)21-10-6-5-7-11-21)13-14-25(27(28)31)39-23-15-18-34(4-2)19-16-23;1-3-19(30)27-8-5-9-28(11-10-27)29-20-17(23)6-4-7-18(20)25-22(29)26-21(31)16-12-15(2)13-24-14-16;1-3-19(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;1-2-17(29)27-13-7-12-23-20(26-27)28-18-15(22)10-6-11-16(18)24-21(28)25-19(30)14-8-4-3-5-9-14/h3,5-7,10-11,18-19,22-23H,1,4,8-9,12-17,20H2,2H3,(H,32,33,38);3,5-7,10-11,13-14,22-23H,1,4,8-9,12,15-20H2,2H3,(H,32,33,38);3-4,6-7,12-14H,1,5,8-11H2,2H3,(H,25,26,31);3,6-8,11-13H,1,4-5,9-10H2,2H3,(H,25,26,31);2-6,8-11H,1,7,12-13H2,(H,23,26)(H,24,25,30).

What are the key properties of 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?

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 has a molecular weight of 2532.26 g/mol, XLogP of 21.49, 24 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160657029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).