4-chloro-6-[[4-[[7-[[2-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yl]oxy]-2-methoxyphenyl]methyl]-2-(2,6-difluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;ethane

C56H56ClF4N7O7 — CID 145146794

About 4-chloro-6-[[4-[[7-[[2-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yl]oxy]-2-methoxyphenyl]methyl]-2-(2,6-difluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;ethane

4-chloro-6-[[4-[[7-[[2-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yl]oxy]-2-methoxyphenyl]methyl]-2-(2,6-difluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;ethane (PubChem CID 145146794) has the molecular formula C56H56ClF4N7O7 and a molecular weight of 1050.55 g/mol. Its IUPAC name is 4-chloro-6-[[4-[[7-[[2-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yl]oxy]-2-methoxyphenyl]methyl]-2-(2,6-difluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;ethane.

Molecular Properties

• Compound Name: 4-chloro-6-[[4-[[7-[[2-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yl]oxy]-2-methoxyphenyl]methyl]-2-(2,6-difluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;ethane
• PubChem CID: 145146794
• Molecular Formula: C56H56ClF4N7O7
• Molecular Weight: 1050.55 g/mol
• Exact Mass: 1049.39
• IUPAC Name: 4-chloro-6-[[4-[[7-[[2-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yl]oxy]-2-methoxyphenyl]methyl]-2-(2,6-difluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;ethane
• SMILES: C=C/C(F)=C(C(\F)=C/C)/c1cc(Nc2cc(Oc3ccc(CN4Cc5nc(-c6c(F)cccc6F)cc(Cl)c5C4=O)c(OC)c3)c3c(n2)NCCCO3)c2c(n1)CN(Cc1ccc(OC)cc1OC)C2=O.CC.CC
• InChI: InChI=1S/C52H44ClF4N7O7.2C2H6/c1-6-32(54)46(33(55)7-2)37-21-38(48-40(60-37)26-64(52(48)66)24-27-12-14-29(67-3)18-41(27)68-4)61-44-22-43(49-50(62-44)58-16-9-17-70-49)71-30-15-13-28(42(19-30)69-5)23-63-25-39-45(51(63)65)31(53)20-36(59-39)47-34(56)10-8-11-35(47)57;2*1-2/h6-8,10-15,18-22H,1,9,16-17,23-26H2,2-5H3,(H2,58,60,61,62);2*1-2H3/b33-7+,46-32-
• InChIKey: LKQDBNBQOXEQPY-LVELSFQJSA-N
• XLogP: 13.33
• TPSA: 149.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.55
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[[4-[[7-[[2-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yl]oxy]-2-methoxyphenyl]methyl]-2-(2,6-difluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;ethane?

The IUPAC name of 4-chloro-6-[[4-[[7-[[2-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yl]oxy]-2-methoxyphenyl]methyl]-2-(2,6-difluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;ethane (CID 145146794) is 4-chloro-6-[[4-[[7-[[2-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yl]oxy]-2-methoxyphenyl]methyl]-2-(2,6-difluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;ethane.

What is the SMILES notation for 4-chloro-6-[[4-[[7-[[2-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yl]oxy]-2-methoxyphenyl]methyl]-2-(2,6-difluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;ethane?

The canonical SMILES for 4-chloro-6-[[4-[[7-[[2-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yl]oxy]-2-methoxyphenyl]methyl]-2-(2,6-difluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;ethane is C=C/C(F)=C(C(\F)=C/C)/c1cc(Nc2cc(Oc3ccc(CN4Cc5nc(-c6c(F)cccc6F)cc(Cl)c5C4=O)c(OC)c3)c3c(n2)NCCCO3)c2c(n1)CN(Cc1ccc(OC)cc1OC)C2=O.CC.CC.

What is the InChIKey of 4-chloro-6-[[4-[[7-[[2-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yl]oxy]-2-methoxyphenyl]methyl]-2-(2,6-difluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;ethane?

The InChIKey is LKQDBNBQOXEQPY-LVELSFQJSA-N. The full InChI is InChI=1S/C52H44ClF4N7O7.2C2H6/c1-6-32(54)46(33(55)7-2)37-21-38(48-40(60-37)26-64(52(48)66)24-27-12-14-29(67-3)18-41(27)68-4)61-44-22-43(49-50(62-44)58-16-9-17-70-49)71-30-15-13-28(42(19-30)69-5)23-63-25-39-45(51(63)65)31(53)20-36(59-39)47-34(56)10-8-11-35(47)57;2*1-2/h6-8,10-15,18-22H,1,9,16-17,23-26H2,2-5H3,(H2,58,60,61,62);2*1-2H3/b33-7+,46-32-;;.

What are the key properties of 4-chloro-6-[[4-[[7-[[2-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yl]oxy]-2-methoxyphenyl]methyl]-2-(2,6-difluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;ethane?

4-chloro-6-[[4-[[7-[[2-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yl]oxy]-2-methoxyphenyl]methyl]-2-(2,6-difluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;ethane has a molecular weight of 1050.55 g/mol, XLogP of 13.33, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-[[4-[[7-[[2-[(3E,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yl]oxy]-2-methoxyphenyl]methyl]-2-(2,6-difluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;ethane is sourced from PubChem (CID 145146794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).