1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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

C48H53FN10O3 — CID 171918776

About 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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-2,3,3a,4,5,6,7,7a-octahydro-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 171918776) has the molecular formula C48H53FN10O3 and a molecular weight of 837.02 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-2,3,3a,4,5,6,7,7a-octahydro-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 Name: 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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: 171918776
• Molecular Formula: C48H53FN10O3
• Molecular Weight: 837.02 g/mol
• Exact Mass: 836.43
• IUPAC Name: 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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
• SMILES: CC1C(F)CC2NNCC2C1c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(O[C@@H]3CCCc4cnccc43)nc2c1OCc1ccc(Cn2c(=O)n(C)c3ncccc32)cc1
• InChI: InChI=1S/C48H53FN10O3/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/h4,6,8-11,14-16,18,20,26,29,31-32,36-38,40-41,52-53,56H,3,5,7,12-13,17,19,21-25H2,1-2H3/t26?,31-,32-,36?,37?,38?,40+,41?/m0/s1
• InChIKey: BIYKOEPQRQKJAH-BDPVJDMNSA-N
• XLogP: 6.14
• TPSA: 136.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.02
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-2,3,3a,4,5,6,7,7a-octahydro-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-2,3,3a,4,5,6,7,7a-octahydro-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 171918776) is 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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-2,3,3a,4,5,6,7,7a-octahydro-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-2,3,3a,4,5,6,7,7a-octahydro-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)CC2NNCC2C1c1c(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-2,3,3a,4,5,6,7,7a-octahydro-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 BIYKOEPQRQKJAH-BDPVJDMNSA-N. The full InChI is InChI=1S/C48H53FN10O3/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/h4,6,8-11,14-16,18,20,26,29,31-32,36-38,40-41,52-53,56H,3,5,7,12-13,17,19,21-25H2,1-2H3/t26?,31-,32-,36?,37?,38?,40+,41?/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-2,3,3a,4,5,6,7,7a-octahydro-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-2,3,3a,4,5,6,7,7a-octahydro-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 837.02 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 hydrogen bond donors, and 13 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-2,3,3a,4,5,6,7,7a-octahydro-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 171918776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).