tert-butyl N-[1-[[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]carbamoyl]-2-cyclopropylcyclopropyl]carbamate

C23H24F2N4O3 — CID 175899244

IUPACtert-butyl N-[1-[[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]carbamoyl]-2-cyclopropylcyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NC(C#N)c2cncc3c(F)c(F)ccc23)CC1C1CC1
InChIInChI=1S/C23H24F2N4O3/c1-22(2,3)32-21(31)29-23(8-16(23)12-4-5-12)20(30)28-18(9-26)14-10-27-11-15-13(14)6-7-17(24)19(15)25/h6-7,10-12,16,18H,4-5,8H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyGWVXGHMYYJEXOG-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.89
Rot. Bonds5

About tert-butyl N-[1-[[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]carbamoyl]-2-cyclopropylcyclopropyl]carbamate

tert-butyl N-[1-[[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]carbamoyl]-2-cyclopropylcyclopropyl]carbamate (PubChem CID 175899244) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is tert-butyl N-[1-[[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]carbamoyl]-2-cyclopropylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]carbamoyl]-2-cyclopropylcyclopropyl]carbamate
PubChem CID175899244
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Nametert-butyl N-[1-[[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]carbamoyl]-2-cyclopropylcyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NC(C#N)c2cncc3c(F)c(F)ccc23)CC1C1CC1
InChIInChI=1S/C23H24F2N4O3/c1-22(2,3)32-21(31)29-23(8-16(23)12-4-5-12)20(30)28-18(9-26)14-10-27-11-15-13(14)6-7-17(24)19(15)25/h6-7,10-12,16,18H,4-5,8H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyGWVXGHMYYJEXOG-UHFFFAOYSA-N
XLogP3.89
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]carbamoyl]-2-cyclopropylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]carbamoyl]-2-cyclopropylcyclopropyl]carbamate (CID 175899244) is tert-butyl N-[1-[[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]carbamoyl]-2-cyclopropylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]carbamoyl]-2-cyclopropylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]carbamoyl]-2-cyclopropylcyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)NC(C#N)c2cncc3c(F)c(F)ccc23)CC1C1CC1.
What is the InChIKey of tert-butyl N-[1-[[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]carbamoyl]-2-cyclopropylcyclopropyl]carbamate?
The InChIKey is GWVXGHMYYJEXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-22(2,3)32-21(31)29-23(8-16(23)12-4-5-12)20(30)28-18(9-26)14-10-27-11-15-13(14)6-7-17(24)19(15)25/h6-7,10-12,16,18H,4-5,8H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of tert-butyl N-[1-[[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]carbamoyl]-2-cyclopropylcyclopropyl]carbamate?
tert-butyl N-[1-[[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]carbamoyl]-2-cyclopropylcyclopropyl]carbamate has a molecular weight of 442.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]carbamoyl]-2-cyclopropylcyclopropyl]carbamate is sourced from PubChem (CID 175899244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).