8-bromo-1-methyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3H-pyrido[2,3-b][1,4]diazepin-2-one

C22H17BrN6O — CID 10367028

IUPAC8-bromo-1-methyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3H-pyrido[2,3-b][1,4]diazepin-2-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3ncc(Br)cc3N(C)C(=O)C2)cc1
InChIInChI=1S/C22H17BrN6O/c1-13-26-18-12-24-8-7-19(18)29(13)16-5-3-14(4-6-16)17-10-21(30)28(2)20-9-15(23)11-25-22(20)27-17/h3-9,11-12H,10H2,1-2H3
InChIKeyVLOJXJUAMFFGBW-UHFFFAOYSA-N
MW461.32 g/mol
LogP4.37
Rot. Bonds2

About 8-bromo-1-methyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3H-pyrido[2,3-b][1,4]diazepin-2-one

8-bromo-1-methyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3H-pyrido[2,3-b][1,4]diazepin-2-one (PubChem CID 10367028) has the molecular formula C22H17BrN6O and a molecular weight of 461.32 g/mol. Its IUPAC name is 8-bromo-1-methyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3H-pyrido[2,3-b][1,4]diazepin-2-one.

Molecular Properties

Compound Name8-bromo-1-methyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3H-pyrido[2,3-b][1,4]diazepin-2-one
PubChem CID10367028
Molecular FormulaC22H17BrN6O
Molecular Weight461.32 g/mol
Exact Mass460.06
IUPAC Name8-bromo-1-methyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3H-pyrido[2,3-b][1,4]diazepin-2-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3ncc(Br)cc3N(C)C(=O)C2)cc1
InChIInChI=1S/C22H17BrN6O/c1-13-26-18-12-24-8-7-19(18)29(13)16-5-3-14(4-6-16)17-10-21(30)28(2)20-9-15(23)11-25-22(20)27-17/h3-9,11-12H,10H2,1-2H3
InChIKeyVLOJXJUAMFFGBW-UHFFFAOYSA-N
XLogP4.37
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-methyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3H-pyrido[2,3-b][1,4]diazepin-2-one?
The IUPAC name of 8-bromo-1-methyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3H-pyrido[2,3-b][1,4]diazepin-2-one (CID 10367028) is 8-bromo-1-methyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3H-pyrido[2,3-b][1,4]diazepin-2-one.
What is the SMILES notation for 8-bromo-1-methyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3H-pyrido[2,3-b][1,4]diazepin-2-one?
The canonical SMILES for 8-bromo-1-methyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3H-pyrido[2,3-b][1,4]diazepin-2-one is Cc1nc2cnccc2n1-c1ccc(C2=Nc3ncc(Br)cc3N(C)C(=O)C2)cc1.
What is the InChIKey of 8-bromo-1-methyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3H-pyrido[2,3-b][1,4]diazepin-2-one?
The InChIKey is VLOJXJUAMFFGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN6O/c1-13-26-18-12-24-8-7-19(18)29(13)16-5-3-14(4-6-16)17-10-21(30)28(2)20-9-15(23)11-25-22(20)27-17/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 8-bromo-1-methyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3H-pyrido[2,3-b][1,4]diazepin-2-one?
8-bromo-1-methyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3H-pyrido[2,3-b][1,4]diazepin-2-one has a molecular weight of 461.32 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-methyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3H-pyrido[2,3-b][1,4]diazepin-2-one is sourced from PubChem (CID 10367028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).