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

C21H15BrN6O — CID 10433727

IUPAC8-bromo-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Br)cnc3NC(=O)C2)cc1
InChIInChI=1S/C21H15BrN6O/c1-12-25-18-11-23-7-6-19(18)28(12)15-4-2-13(3-5-15)16-9-20(29)27-21-17(26-16)8-14(22)10-24-21/h2-8,10-11H,9H2,1H3,(H,24,27,29)
InChIKeyUJLIYESUVFAKMY-UHFFFAOYSA-N
MW447.30 g/mol
LogP4.35
Rot. Bonds2

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

8-bromo-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one (PubChem CID 10433727) has the molecular formula C21H15BrN6O and a molecular weight of 447.30 g/mol. Its IUPAC name is 8-bromo-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one.

Molecular Properties

Compound Name8-bromo-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one
PubChem CID10433727
Molecular FormulaC21H15BrN6O
Molecular Weight447.30 g/mol
Exact Mass446.05
IUPAC Name8-bromo-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Br)cnc3NC(=O)C2)cc1
InChIInChI=1S/C21H15BrN6O/c1-12-25-18-11-23-7-6-19(18)28(12)15-4-2-13(3-5-15)16-9-20(29)27-21-17(26-16)8-14(22)10-24-21/h2-8,10-11H,9H2,1H3,(H,24,27,29)
InChIKeyUJLIYESUVFAKMY-UHFFFAOYSA-N
XLogP4.35
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one?
The IUPAC name of 8-bromo-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one (CID 10433727) is 8-bromo-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one.
What is the SMILES notation for 8-bromo-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one?
The canonical SMILES for 8-bromo-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one is Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Br)cnc3NC(=O)C2)cc1.
What is the InChIKey of 8-bromo-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one?
The InChIKey is UJLIYESUVFAKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN6O/c1-12-25-18-11-23-7-6-19(18)28(12)15-4-2-13(3-5-15)16-9-20(29)27-21-17(26-16)8-14(22)10-24-21/h2-8,10-11H,9H2,1H3,(H,24,27,29).
What are the key properties of 8-bromo-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one?
8-bromo-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one has a molecular weight of 447.30 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one is sourced from PubChem (CID 10433727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).