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-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one

C48H55FN10O3 — CID 171918777

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-[(2-propan-2-yl-3-pyridinyl)methoxy]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-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one (PubChem CID 171918777) has the molecular formula C48H55FN10O3 and a molecular weight of 839.03 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-[(2-propan-2-yl-3-pyridinyl)methoxy]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-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one
• PubChem CID: 171918777
• Molecular Formula: C48H55FN10O3
• Molecular Weight: 839.03 g/mol
• Exact Mass: 838.44
• 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-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one
• SMILES: CC(C)c1ncccc1COc1nc(N2C[C@@H]3C[C@H]2CN3)c2cc(C3CC3)c(C3C(C)C(F)CC4NNCC43)c(OCc3ccc(Cn4c(=O)n(C)c5ncccc54)cc3)c2n1
• InChI: InChI=1S/C48H55FN10O3/c1-26(2)42-31(7-5-15-50-42)25-62-47-54-43-35(45(55-47)58-23-32-17-33(58)20-52-32)18-34(30-13-14-30)41(40-27(3)37(49)19-38-36(40)21-53-56-38)44(43)61-24-29-11-9-28(10-12-29)22-59-39-8-6-16-51-46(39)57(4)48(59)60/h5-12,15-16,18,26-27,30,32-33,36-38,40,52-53,56H,13-14,17,19-25H2,1-4H3/t27?,32-,33-,36?,37?,38?,40?/m0/s1
• InChIKey: LMPWCUKPQYYLFO-LDAMNJONSA-N
• XLogP: 6.38
• TPSA: 136.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.03
LogP ≤ 5	6.38
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-[(2-propan-2-yl-3-pyridinyl)methoxy]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-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one (CID 171918777) 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-[(2-propan-2-yl-3-pyridinyl)methoxy]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-[(2-propan-2-yl-3-pyridinyl)methoxy]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-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one is CC(C)c1ncccc1COc1nc(N2C[C@@H]3C[C@H]2CN3)c2cc(C3CC3)c(C3C(C)C(F)CC4NNCC43)c(OCc3ccc(Cn4c(=O)n(C)c5ncccc54)cc3)c2n1.

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-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one?

The InChIKey is LMPWCUKPQYYLFO-LDAMNJONSA-N. The full InChI is InChI=1S/C48H55FN10O3/c1-26(2)42-31(7-5-15-50-42)25-62-47-54-43-35(45(55-47)58-23-32-17-33(58)20-52-32)18-34(30-13-14-30)41(40-27(3)37(49)19-38-36(40)21-53-56-38)44(43)61-24-29-11-9-28(10-12-29)22-59-39-8-6-16-51-46(39)57(4)48(59)60/h5-12,15-16,18,26-27,30,32-33,36-38,40,52-53,56H,13-14,17,19-25H2,1-4H3/t27?,32-,33-,36?,37?,38?,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-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]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-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one has a molecular weight of 839.03 g/mol, XLogP of 6.38, 12 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-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 171918777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).