[1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid

C33H35F2N7O4 — CID 170344353

About [1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid

[1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid (PubChem CID 170344353) has the molecular formula C33H35F2N7O4 and a molecular weight of 631.68 g/mol. Its IUPAC name is [1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid
• PubChem CID: 170344353
• Molecular Formula: C33H35F2N7O4
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.27
• IUPAC Name: [1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid
• SMILES: CC(COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(CC(CF)NC(=O)O)C5=O)n(CC3CC3)c12)n1cnc(F)c1
• InChI: InChI=1S/C33H35F2N7O4/c1-19(41-16-29(35)36-18-41)17-46-28-5-3-4-22-11-27(42(30(22)28)14-20-6-7-20)31-38-25-12-24-21(10-26(25)39(31)2)8-9-40(32(24)43)15-23(13-34)37-33(44)45/h3-5,10-12,16,18-20,23,37H,6-9,13-15,17H2,1-2H3,(H,44,45)
• InChIKey: WUEJCUDDPZONAM-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 119.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid?

The IUPAC name of [1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid (CID 170344353) is [1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid?

The canonical SMILES for [1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid is CC(COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(CC(CF)NC(=O)O)C5=O)n(CC3CC3)c12)n1cnc(F)c1.

What is the InChIKey of [1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid?

The InChIKey is WUEJCUDDPZONAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N7O4/c1-19(41-16-29(35)36-18-41)17-46-28-5-3-4-22-11-27(42(30(22)28)14-20-6-7-20)31-38-25-12-24-21(10-26(25)39(31)2)8-9-40(32(24)43)15-23(13-34)37-33(44)45/h3-5,10-12,16,18-20,23,37H,6-9,13-15,17H2,1-2H3,(H,44,45).

What are the key properties of [1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid?

[1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid has a molecular weight of 631.68 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid is sourced from PubChem (CID 170344353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).