tert-butyl N-[[5-fluoro-6-(6-fluoro-2-pyridinyl)isoquinolin-3-yl]methyl]carbamate

C20H19F2N3O2 — CID 176957039

IUPACtert-butyl N-[[5-fluoro-6-(6-fluoro-2-pyridinyl)isoquinolin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2c(F)c(-c3cccc(F)n3)ccc2cn1
InChIInChI=1S/C20H19F2N3O2/c1-20(2,3)27-19(26)24-11-13-9-15-12(10-23-13)7-8-14(18(15)22)16-5-4-6-17(21)25-16/h4-10H,11H2,1-3H3,(H,24,26)
InChIKeyYCFCRSSWTYSDPX-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.60
Rot. Bonds3

About tert-butyl N-[[5-fluoro-6-(6-fluoro-2-pyridinyl)isoquinolin-3-yl]methyl]carbamate

tert-butyl N-[[5-fluoro-6-(6-fluoro-2-pyridinyl)isoquinolin-3-yl]methyl]carbamate (PubChem CID 176957039) has the molecular formula C20H19F2N3O2 and a molecular weight of 371.39 g/mol. Its IUPAC name is tert-butyl N-[[5-fluoro-6-(6-fluoro-2-pyridinyl)isoquinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-fluoro-6-(6-fluoro-2-pyridinyl)isoquinolin-3-yl]methyl]carbamate
PubChem CID176957039
Molecular FormulaC20H19F2N3O2
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Nametert-butyl N-[[5-fluoro-6-(6-fluoro-2-pyridinyl)isoquinolin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2c(F)c(-c3cccc(F)n3)ccc2cn1
InChIInChI=1S/C20H19F2N3O2/c1-20(2,3)27-19(26)24-11-13-9-15-12(10-23-13)7-8-14(18(15)22)16-5-4-6-17(21)25-16/h4-10H,11H2,1-3H3,(H,24,26)
InChIKeyYCFCRSSWTYSDPX-UHFFFAOYSA-N
XLogP4.60
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Quinoline 2
CID 91801114
tert-butyl N-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 56658782
2-(4-methylpiperazin-1-yl)ethyl N-(quinolin-4-ylmethyl)carbamate
CID 172438717
ethyl 4-(8-(difluoromethyl)-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11(6H)-ylidene)piperidine-1-carboxylate
CID 124201559
tert-butyl N-[(Z)-3-fluoro-4-[6-(4-fluorophenyl)-3-pyridinyl]-2-methylbut-3-en-2-yl]carbamate
CID 138979318
tert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate
CID 164682595
tert-butyl N-[2-(8-fluorophenanthridin-6-yl)ethyl]carbamate
CID 166446605
tert-butyl N-[2-(10-fluorophenanthridin-6-yl)ethyl]carbamate
CID 166446606
tert-butyl N-[2-(2-fluorophenanthridin-6-yl)ethyl]carbamate
CID 166446608
Tert-butyl 4-(3-methyl-2-(pyridin-2-yl)phenyl)piperidine-1-carboxylate
CID 170633547
2-(3-methyl-5-isoquinolinyl)-N-[4-(trifluoromethyl)benzyl]acetamide
CID 10451016
(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-(1-methylisoquinolin-7-yl)but-2-enamide
CID 21341388

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-fluoro-6-(6-fluoro-2-pyridinyl)isoquinolin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-fluoro-6-(6-fluoro-2-pyridinyl)isoquinolin-3-yl]methyl]carbamate (CID 176957039) is tert-butyl N-[[5-fluoro-6-(6-fluoro-2-pyridinyl)isoquinolin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-fluoro-6-(6-fluoro-2-pyridinyl)isoquinolin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-fluoro-6-(6-fluoro-2-pyridinyl)isoquinolin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc2c(F)c(-c3cccc(F)n3)ccc2cn1.
What is the InChIKey of tert-butyl N-[[5-fluoro-6-(6-fluoro-2-pyridinyl)isoquinolin-3-yl]methyl]carbamate?
The InChIKey is YCFCRSSWTYSDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2/c1-20(2,3)27-19(26)24-11-13-9-15-12(10-23-13)7-8-14(18(15)22)16-5-4-6-17(21)25-16/h4-10H,11H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[[5-fluoro-6-(6-fluoro-2-pyridinyl)isoquinolin-3-yl]methyl]carbamate?
tert-butyl N-[[5-fluoro-6-(6-fluoro-2-pyridinyl)isoquinolin-3-yl]methyl]carbamate has a molecular weight of 371.39 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-fluoro-6-(6-fluoro-2-pyridinyl)isoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 176957039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).