tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-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]carbamate

C37H43F2N7O4 — CID 170604270

About tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-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]carbamate

tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-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]carbamate (PubChem CID 170604270) has the molecular formula C37H43F2N7O4 and a molecular weight of 687.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-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]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-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]carbamate
• PubChem CID: 170604270
• Molecular Formula: C37H43F2N7O4
• Molecular Weight: 687.79 g/mol
• Exact Mass: 687.33
• IUPAC Name: tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-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]carbamate
• SMILES: C[C@H](COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@@H](CF)NC(=O)OC(C)(C)C)C5=O)n(CC3CC3)c12)n1cnc(F)c1
• InChI: InChI=1S/C37H43F2N7O4/c1-22(45-19-32(39)40-21-45)20-49-31-8-6-7-25-14-30(46(33(25)31)17-23-9-10-23)34-42-28-15-27-24(13-29(28)43(34)5)11-12-44(35(27)47)18-26(16-38)41-36(48)50-37(2,3)4/h6-8,13-15,19,21-23,26H,9-12,16-18,20H2,1-5H3,(H,41,48)/t22-,26-/m1/s1
• InChIKey: UXKAUPSNJBDQPU-ATIYNZHBSA-N
• XLogP: 6.44
• TPSA: 108.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.79
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-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]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-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]carbamate (CID 170604270) is tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-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]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-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]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-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]carbamate is C[C@H](COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@@H](CF)NC(=O)OC(C)(C)C)C5=O)n(CC3CC3)c12)n1cnc(F)c1.

What is the InChIKey of tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-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]carbamate?

The InChIKey is UXKAUPSNJBDQPU-ATIYNZHBSA-N. The full InChI is InChI=1S/C37H43F2N7O4/c1-22(45-19-32(39)40-21-45)20-49-31-8-6-7-25-14-30(46(33(25)31)17-23-9-10-23)34-42-28-15-27-24(13-29(28)43(34)5)11-12-44(35(27)47)18-26(16-38)41-36(48)50-37(2,3)4/h6-8,13-15,19,21-23,26H,9-12,16-18,20H2,1-5H3,(H,41,48)/t22-,26-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-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]carbamate?

tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-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]carbamate has a molecular weight of 687.79 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-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]carbamate is sourced from PubChem (CID 170604270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).