1,3,8-trimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one

C22H21N7O — CID 10340883

IUPAC1,3,8-trimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
SMILESCc1nn(C)c2c1N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)CC(=O)N2C
InChIInChI=1S/C22H21N7O/c1-13-21-22(28(4)26-13)27(3)20(30)11-17(25-21)15-5-7-16(8-6-15)29-14(2)24-18-12-23-10-9-19(18)29/h5-10,12H,11H2,1-4H3
InChIKeyKHLZXAFUMDJEAU-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.26
Rot. Bonds2

About 1,3,8-trimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one

1,3,8-trimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one (PubChem CID 10340883) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 1,3,8-trimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one.

Molecular Properties

Compound Name1,3,8-trimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
PubChem CID10340883
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name1,3,8-trimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
SMILESCc1nn(C)c2c1N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)CC(=O)N2C
InChIInChI=1S/C22H21N7O/c1-13-21-22(28(4)26-13)27(3)20(30)11-17(25-21)15-5-7-16(8-6-15)29-14(2)24-18-12-23-10-9-19(18)29/h5-10,12H,11H2,1-4H3
InChIKeyKHLZXAFUMDJEAU-UHFFFAOYSA-N
XLogP3.26
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3,8-trimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
The IUPAC name of 1,3,8-trimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one (CID 10340883) is 1,3,8-trimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one.
What is the SMILES notation for 1,3,8-trimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
The canonical SMILES for 1,3,8-trimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one is Cc1nn(C)c2c1N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)CC(=O)N2C.
What is the InChIKey of 1,3,8-trimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
The InChIKey is KHLZXAFUMDJEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-13-21-22(28(4)26-13)27(3)20(30)11-17(25-21)15-5-7-16(8-6-15)29-14(2)24-18-12-23-10-9-19(18)29/h5-10,12H,11H2,1-4H3.
What are the key properties of 1,3,8-trimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
1,3,8-trimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one has a molecular weight of 399.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one is sourced from PubChem (CID 10340883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).