4-[7-[6-[9b-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-6-yl]-8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl]-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C73H68F4N8O7 — CID 174325865

About 4-[7-[6-[9b-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-6-yl]-8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl]-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[7-[6-[9b-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-6-yl]-8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl]-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 174325865) has the molecular formula C73H68F4N8O7 and a molecular weight of 1245.39 g/mol. Its IUPAC name is 4-[7-[6-[9b-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-6-yl]-8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl]-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[7-[6-[9b-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-6-yl]-8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl]-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 174325865
• Molecular Formula: C73H68F4N8O7
• Molecular Weight: 1245.39 g/mol
• Exact Mass: 1244.51
• IUPAC Name: 4-[7-[6-[9b-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-6-yl]-8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl]-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCCOCC5)nc(OCC56CCCN5Cc5c(-c7cc8cc(O)cc(-c9ccc%10c(N%11CCOCC(C)(O)C%11)nc(OCC%11%12CCCC%11N(C)CCC%12)nc%10c9F)c8c(C#C)c7F)cccc56)nc4c3F)c12
• InChI: InChI=1S/C73H68F4N8O7/c1-5-46-58(74)20-15-42-32-44(86)35-53(60(42)46)49-16-18-51-65(63(49)76)79-70(80-67(51)83-25-11-29-89-30-27-83)92-41-73-23-10-26-85(73)37-56-48(12-7-13-57(56)73)55-34-43-33-45(87)36-54(61(43)47(6-2)62(55)75)50-17-19-52-66(64(50)77)78-69(81-68(52)84-28-31-90-39-71(3,88)38-84)91-40-72-21-8-14-59(72)82(4)24-9-22-72/h1-2,7,12-13,15-20,32-36,59,86-88H,8-11,14,21-31,37-41H2,3-4H3
• InChIKey: NIQZVKIEJOIGRB-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 162.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.39
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[6-[9b-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-6-yl]-8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl]-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of 4-[7-[6-[9b-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-6-yl]-8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl]-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 174325865) is 4-[7-[6-[9b-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-6-yl]-8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl]-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[7-[6-[9b-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-6-yl]-8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl]-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[7-[6-[9b-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-6-yl]-8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl]-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCCOCC5)nc(OCC56CCCN5Cc5c(-c7cc8cc(O)cc(-c9ccc%10c(N%11CCOCC(C)(O)C%11)nc(OCC%11%12CCCC%11N(C)CCC%12)nc%10c9F)c8c(C#C)c7F)cccc56)nc4c3F)c12.

What is the InChIKey of 4-[7-[6-[9b-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-6-yl]-8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl]-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is NIQZVKIEJOIGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H68F4N8O7/c1-5-46-58(74)20-15-42-32-44(86)35-53(60(42)46)49-16-18-51-65(63(49)76)79-70(80-67(51)83-25-11-29-89-30-27-83)92-41-73-23-10-26-85(73)37-56-48(12-7-13-57(56)73)55-34-43-33-45(87)36-54(61(43)47(6-2)62(55)75)50-17-19-52-66(64(50)77)78-69(81-68(52)84-28-31-90-39-71(3,88)38-84)91-40-72-21-8-14-59(72)82(4)24-9-22-72/h1-2,7,12-13,15-20,32-36,59,86-88H,8-11,14,21-31,37-41H2,3-4H3.

What are the key properties of 4-[7-[6-[9b-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-6-yl]-8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl]-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

4-[7-[6-[9b-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-6-yl]-8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl]-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 1245.39 g/mol, XLogP of 12.15, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[6-[9b-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-6-yl]-8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl]-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 174325865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).