1-[7-[5-amino-7-fluoro-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]imidazo[1,2-c]quinazolin-10-yl]-5-[(5-amino-7-methoxyimidazo[1,2-c]quinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-difluorophenyl)ethanone

C55H46F3N11O2 — CID 138721222

About 1-[7-[5-amino-7-fluoro-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]imidazo[1,2-c]quinazolin-10-yl]-5-[(5-amino-7-methoxyimidazo[1,2-c]quinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-difluorophenyl)ethanone

1-[7-[5-amino-7-fluoro-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]imidazo[1,2-c]quinazolin-10-yl]-5-[(5-amino-7-methoxyimidazo[1,2-c]quinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-difluorophenyl)ethanone (PubChem CID 138721222) has the molecular formula C55H46F3N11O2 and a molecular weight of 950.04 g/mol. Its IUPAC name is 1-[7-[5-amino-7-fluoro-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]imidazo[1,2-c]quinazolin-10-yl]-5-[(5-amino-7-methoxyimidazo[1,2-c]quinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[7-[5-amino-7-fluoro-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]imidazo[1,2-c]quinazolin-10-yl]-5-[(5-amino-7-methoxyimidazo[1,2-c]quinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-difluorophenyl)ethanone
• PubChem CID: 138721222
• Molecular Formula: C55H46F3N11O2
• Molecular Weight: 950.04 g/mol
• Exact Mass: 949.38
• IUPAC Name: 1-[7-[5-amino-7-fluoro-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]imidazo[1,2-c]quinazolin-10-yl]-5-[(5-amino-7-methoxyimidazo[1,2-c]quinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-difluorophenyl)ethanone
• SMILES: COc1cccc2c1nc(N)n1cc(Cc3cc(-c4ccc(F)c5nc(N)n6cc(Cc7cccc8c7CCN(Cc7ccccn7)C8)nc6c45)cc4c3CCN(C(=O)Cc3ccc(F)c(F)c3)C4)nc21
• InChI: InChI=1S/C55H46F3N11O2/c1-71-47-10-5-9-43-50(47)64-54(59)68-29-39(62-52(43)68)25-35-22-34(23-36-27-67(19-16-41(35)36)48(70)21-31-11-13-44(56)46(58)20-31)42-12-14-45(57)51-49(42)53-63-38(30-69(53)55(60)65-51)24-32-6-4-7-33-26-66(18-15-40(32)33)28-37-8-2-3-17-61-37/h2-14,17,20,22-23,29-30H,15-16,18-19,21,24-28H2,1H3,(H2,59,64)(H2,60,65)
• InChIKey: CTRBGISYBJBBGG-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 158.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.04
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-amino-7-fluoro-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]imidazo[1,2-c]quinazolin-10-yl]-5-[(5-amino-7-methoxyimidazo[1,2-c]quinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-difluorophenyl)ethanone?

The IUPAC name of 1-[7-[5-amino-7-fluoro-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]imidazo[1,2-c]quinazolin-10-yl]-5-[(5-amino-7-methoxyimidazo[1,2-c]quinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-difluorophenyl)ethanone (CID 138721222) is 1-[7-[5-amino-7-fluoro-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]imidazo[1,2-c]quinazolin-10-yl]-5-[(5-amino-7-methoxyimidazo[1,2-c]quinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-difluorophenyl)ethanone.

What is the SMILES notation for 1-[7-[5-amino-7-fluoro-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]imidazo[1,2-c]quinazolin-10-yl]-5-[(5-amino-7-methoxyimidazo[1,2-c]quinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-difluorophenyl)ethanone?

The canonical SMILES for 1-[7-[5-amino-7-fluoro-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]imidazo[1,2-c]quinazolin-10-yl]-5-[(5-amino-7-methoxyimidazo[1,2-c]quinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-difluorophenyl)ethanone is COc1cccc2c1nc(N)n1cc(Cc3cc(-c4ccc(F)c5nc(N)n6cc(Cc7cccc8c7CCN(Cc7ccccn7)C8)nc6c45)cc4c3CCN(C(=O)Cc3ccc(F)c(F)c3)C4)nc21.

What is the InChIKey of 1-[7-[5-amino-7-fluoro-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]imidazo[1,2-c]quinazolin-10-yl]-5-[(5-amino-7-methoxyimidazo[1,2-c]quinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-difluorophenyl)ethanone?

The InChIKey is CTRBGISYBJBBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46F3N11O2/c1-71-47-10-5-9-43-50(47)64-54(59)68-29-39(62-52(43)68)25-35-22-34(23-36-27-67(19-16-41(35)36)48(70)21-31-11-13-44(56)46(58)20-31)42-12-14-45(57)51-49(42)53-63-38(30-69(53)55(60)65-51)24-32-6-4-7-33-26-66(18-15-40(32)33)28-37-8-2-3-17-61-37/h2-14,17,20,22-23,29-30H,15-16,18-19,21,24-28H2,1H3,(H2,59,64)(H2,60,65).

What are the key properties of 1-[7-[5-amino-7-fluoro-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]imidazo[1,2-c]quinazolin-10-yl]-5-[(5-amino-7-methoxyimidazo[1,2-c]quinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-difluorophenyl)ethanone?

1-[7-[5-amino-7-fluoro-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]imidazo[1,2-c]quinazolin-10-yl]-5-[(5-amino-7-methoxyimidazo[1,2-c]quinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-difluorophenyl)ethanone has a molecular weight of 950.04 g/mol, XLogP of 8.60, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[5-amino-7-fluoro-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]imidazo[1,2-c]quinazolin-10-yl]-5-[(5-amino-7-methoxyimidazo[1,2-c]quinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 138721222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).