tert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate

C30H34BrF2N3O4 — CID 59253027

IUPACtert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)n1c(CBr)c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2cccc(F)c2c1=O
InChIInChI=1S/C30H34BrF2N3O4/c1-5-15-35(29(39)40-30(2,3)4)36-23(17-31)25(21-13-8-14-22(33)24(21)28(36)38)27(37)34-26(18-9-6-10-18)19-11-7-12-20(32)16-19/h7-8,11-14,16,18,26H,5-6,9-10,15,17H2,1-4H3,(H,34,37)/t26-/m0/s1
InChIKeyRUBDYRTZFKYMDP-SANMLTNESA-N
MW618.52 g/mol
LogP6.73
Rot. Bonds8

About tert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate

tert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate (PubChem CID 59253027) has the molecular formula C30H34BrF2N3O4 and a molecular weight of 618.52 g/mol. Its IUPAC name is tert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate
PubChem CID59253027
Molecular FormulaC30H34BrF2N3O4
Molecular Weight618.52 g/mol
Exact Mass617.17
IUPAC Nametert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)n1c(CBr)c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2cccc(F)c2c1=O
InChIInChI=1S/C30H34BrF2N3O4/c1-5-15-35(29(39)40-30(2,3)4)36-23(17-31)25(21-13-8-14-22(33)24(21)28(36)38)27(37)34-26(18-9-6-10-18)19-11-7-12-20(32)16-19/h7-8,11-14,16,18,26H,5-6,9-10,15,17H2,1-4H3,(H,34,37)/t26-/m0/s1
InChIKeyRUBDYRTZFKYMDP-SANMLTNESA-N
XLogP6.73
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.52
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate (CID 59253027) is tert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate is CCCN(C(=O)OC(C)(C)C)n1c(CBr)c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2cccc(F)c2c1=O.
What is the InChIKey of tert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate?
The InChIKey is RUBDYRTZFKYMDP-SANMLTNESA-N. The full InChI is InChI=1S/C30H34BrF2N3O4/c1-5-15-35(29(39)40-30(2,3)4)36-23(17-31)25(21-13-8-14-22(33)24(21)28(36)38)27(37)34-26(18-9-6-10-18)19-11-7-12-20(32)16-19/h7-8,11-14,16,18,26H,5-6,9-10,15,17H2,1-4H3,(H,34,37)/t26-/m0/s1.
What are the key properties of tert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate?
tert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate has a molecular weight of 618.52 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate is sourced from PubChem (CID 59253027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).