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

C37H36Br2N12O2 — CID 159541549

IUPACN-[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
SMILESCc1cncc(C(=O)Nc2nc3cccc(Br)c3n2C2=NNCCCC2)c1.O=C(Nc1nc2cccc(Br)c2n1C1=NCCCNN1)c1ccccc1
InChIInChI=1S/C19H19BrN6O.C18H17BrN6O/c1-12-9-13(11-21-10-12)18(27)24-19-23-15-6-4-5-14(20)17(15)26(19)16-7-2-3-8-22-25-16;19-13-8-4-9-14-15(13)25(17-20-10-5-11-21-24-17)18(22-14)23-16(26)12-6-2-1-3-7-12/h4-6,9-11,22H,2-3,7-8H2,1H3,(H,23,24,27);1-4,6-9,21H,5,10-11H2,(H,20,24)(H,22,23,26)
InChIKeyMEGUDYCVXNFQCE-UHFFFAOYSA-N
MW840.58 g/mol
LogP6.44
Rot. Bonds4

About 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

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 (PubChem CID 159541549) has the molecular formula C37H36Br2N12O2 and a molecular weight of 840.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID159541549
Molecular FormulaC37H36Br2N12O2
Molecular Weight840.58 g/mol
Exact Mass838.15
IUPAC NameN-[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
SMILESCc1cncc(C(=O)Nc2nc3cccc(Br)c3n2C2=NNCCCC2)c1.O=C(Nc1nc2cccc(Br)c2n1C1=NCCCNN1)c1ccccc1
InChIInChI=1S/C19H19BrN6O.C18H17BrN6O/c1-12-9-13(11-21-10-12)18(27)24-19-23-15-6-4-5-14(20)17(15)26(19)16-7-2-3-8-22-25-16;19-13-8-4-9-14-15(13)25(17-20-10-5-11-21-24-17)18(22-14)23-16(26)12-6-2-1-3-7-12/h4-6,9-11,22H,2-3,7-8H2,1H3,(H,23,24,27);1-4,6-9,21H,5,10-11H2,(H,20,24)(H,22,23,26)
InChIKeyMEGUDYCVXNFQCE-UHFFFAOYSA-N
XLogP6.44
TPSA167.54 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.58
LogP ≤ 56.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cncc(C(=O)Nc2nc3cccc(Br)c3n2C2=NNCCCC2)c1.O=C(Nc1nc2cccc(Br)c2n1C1=NCCCNN1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is MEGUDYCVXNFQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6O.C18H17BrN6O/c1-12-9-13(11-21-10-12)18(27)24-19-23-15-6-4-5-14(20)17(15)26(19)16-7-2-3-8-22-25-16;19-13-8-4-9-14-15(13)25(17-20-10-5-11-21-24-17)18(22-14)23-16(26)12-6-2-1-3-7-12/h4-6,9-11,22H,2-3,7-8H2,1H3,(H,23,24,27);1-4,6-9,21H,5,10-11H2,(H,20,24)(H,22,23,26).
What are the key properties of 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?
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 has a molecular weight of 840.58 g/mol, XLogP of 6.44, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159541549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).