3-[[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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one

C43H51FN10O4 — CID 171918775

About 3-[[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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one

3-[[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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one (PubChem CID 171918775) has the molecular formula C43H51FN10O4 and a molecular weight of 790.94 g/mol. Its IUPAC name is 3-[[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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one.

Molecular Properties

• Compound Name: 3-[[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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one
• PubChem CID: 171918775
• Molecular Formula: C43H51FN10O4
• Molecular Weight: 790.94 g/mol
• Exact Mass: 790.41
• IUPAC Name: 3-[[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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one
• SMILES: CC1C(F)CC2NNCC2C1c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cn2c(=O)n(C)c3nccnc32)cc1
• InChI: InChI=1S/C43H51FN10O4/c1-23-33(44)17-34-32(19-48-51-34)35(23)36-30(26-7-8-26)16-31-37(49-42(58-29-9-13-56-14-10-29)50-39(31)53-21-27-15-28(53)18-47-27)38(36)57-22-25-5-3-24(4-6-25)20-54-41-40(45-11-12-46-41)52(2)43(54)55/h3-6,11-12,16,23,26-29,32-35,47-48,51H,7-10,13-15,17-22H2,1-2H3/t23?,27-,28-,32?,33?,34?,35?/m0/s1
• InChIKey: IATGZROLOPSLHF-YZYBPROASA-N
• XLogP: 4.24
• TPSA: 145.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.94
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[[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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one?

The IUPAC name of 3-[[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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one (CID 171918775) is 3-[[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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one.

What is the SMILES notation for 3-[[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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one?

The canonical SMILES for 3-[[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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one is CC1C(F)CC2NNCC2C1c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cn2c(=O)n(C)c3nccnc32)cc1.

What is the InChIKey of 3-[[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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one?

The InChIKey is IATGZROLOPSLHF-YZYBPROASA-N. The full InChI is InChI=1S/C43H51FN10O4/c1-23-33(44)17-34-32(19-48-51-34)35(23)36-30(26-7-8-26)16-31-37(49-42(58-29-9-13-56-14-10-29)50-39(31)53-21-27-15-28(53)18-47-27)38(36)57-22-25-5-3-24(4-6-25)20-54-41-40(45-11-12-46-41)52(2)43(54)55/h3-6,11-12,16,23,26-29,32-35,47-48,51H,7-10,13-15,17-22H2,1-2H3/t23?,27-,28-,32?,33?,34?,35?/m0/s1.

What are the key properties of 3-[[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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one?

3-[[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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one has a molecular weight of 790.94 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 171918775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).