tert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate

C21H22ClFN4O2 — CID 146463818

IUPACtert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate
SMILESCc1c(-c2cc3cc(N)ncc3c(Cl)c2F)cncc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H22ClFN4O2/c1-11-14(8-25-10-16(11)27(5)20(28)29-21(2,3)4)13-6-12-7-17(24)26-9-15(12)18(22)19(13)23/h6-10H,1-5H3,(H2,24,26)
InChIKeyCCJSHDSDYPSQJW-UHFFFAOYSA-N
MW416.88 g/mol
LogP5.35
Rot. Bonds2

About tert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate

tert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate (PubChem CID 146463818) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is tert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate
PubChem CID146463818
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Nametert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate
SMILESCc1c(-c2cc3cc(N)ncc3c(Cl)c2F)cncc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H22ClFN4O2/c1-11-14(8-25-10-16(11)27(5)20(28)29-21(2,3)4)13-6-12-7-17(24)26-9-15(12)18(22)19(13)23/h6-10H,1-5H3,(H2,24,26)
InChIKeyCCJSHDSDYPSQJW-UHFFFAOYSA-N
XLogP5.35
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.88
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine
CID 135343670
tert-butyl N-[5-[8-chloro-3-[(6-cyclopropyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135343394
7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-(hydroxymethyl)-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
CID 146463350
tert-butyl 8-amino-7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 152609786
tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate
CID 155478479
8-chloro-7-fluoro-6-iodoisoquinolin-3-amine
CID 135343187
tert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463492
[5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 146464080
tert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate
CID 162786016
tert-butyl N-[5-[7-fluoro-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135342636
tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate
CID 125116620
tert-butyl 7-[3-amino-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate (CID 146463818) is tert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate is Cc1c(-c2cc3cc(N)ncc3c(Cl)c2F)cncc1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate?
The InChIKey is CCJSHDSDYPSQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-11-14(8-25-10-16(11)27(5)20(28)29-21(2,3)4)13-6-12-7-17(24)26-9-15(12)18(22)19(13)23/h6-10H,1-5H3,(H2,24,26).
What are the key properties of tert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate?
tert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate has a molecular weight of 416.88 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 146463818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).