1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one

C48H45FN10O3 — CID 164875469

IUPAC1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(O[C@@H]3CCCc4cnccc43)nc2c1OCc1ccc(Cn2c(=O)n(C)c3ncccc32)cc1
InChIInChI=1S/C48H45FN10O3/c1-26-37(49)19-38-36(22-53-56-38)41(26)42-34(29-12-13-29)18-35-43(44(42)61-25-28-10-8-27(9-11-28)23-59-39-6-4-15-51-46(39)57(2)48(59)60)54-47(55-45(35)58-24-31-17-32(58)21-52-31)62-40-7-3-5-30-20-50-16-14-33(30)40/h4,6,8-11,14-16,18-20,22,29,31-32,40,52H,3,5,7,12-13,17,21,23-25H2,1-2H3,(H,53,56)/t31-,32-,40+/m0/s1
InChIKeyIFKVIAKPQPCNOW-RQYUMZJFSA-N
MW828.95 g/mol
LogP7.58
Rot. Bonds10

About 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one

1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one (PubChem CID 164875469) has the molecular formula C48H45FN10O3 and a molecular weight of 828.95 g/mol. Its IUPAC name is 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one
PubChem CID164875469
Molecular FormulaC48H45FN10O3
Molecular Weight828.95 g/mol
Exact Mass828.37
IUPAC Name1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(O[C@@H]3CCCc4cnccc43)nc2c1OCc1ccc(Cn2c(=O)n(C)c3ncccc32)cc1
InChIInChI=1S/C48H45FN10O3/c1-26-37(49)19-38-36(22-53-56-38)41(26)42-34(29-12-13-29)18-35-43(44(42)61-25-28-10-8-27(9-11-28)23-59-39-6-4-15-51-46(39)57(2)48(59)60)54-47(55-45(35)58-24-31-17-32(58)21-52-31)62-40-7-3-5-30-20-50-16-14-33(30)40/h4,6,8-11,14-16,18-20,22,29,31-32,40,52H,3,5,7,12-13,17,21,23-25H2,1-2H3,(H,53,56)/t31-,32-,40+/m0/s1
InChIKeyIFKVIAKPQPCNOW-RQYUMZJFSA-N
XLogP7.58
TPSA140.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.95
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one (CID 164875469) is 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(O[C@@H]3CCCc4cnccc43)nc2c1OCc1ccc(Cn2c(=O)n(C)c3ncccc32)cc1.
What is the InChIKey of 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The InChIKey is IFKVIAKPQPCNOW-RQYUMZJFSA-N. The full InChI is InChI=1S/C48H45FN10O3/c1-26-37(49)19-38-36(22-53-56-38)41(26)42-34(29-12-13-29)18-35-43(44(42)61-25-28-10-8-27(9-11-28)23-59-39-6-4-15-51-46(39)57(2)48(59)60)54-47(55-45(35)58-24-31-17-32(58)21-52-31)62-40-7-3-5-30-20-50-16-14-33(30)40/h4,6,8-11,14-16,18-20,22,29,31-32,40,52H,3,5,7,12-13,17,21,23-25H2,1-2H3,(H,53,56)/t31-,32-,40+/m0/s1.
What are the key properties of 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one?
1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one has a molecular weight of 828.95 g/mol, XLogP of 7.58, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 164875469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).