tert-butyl 5-chloro-8-fluoro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H23ClFN3O3 — CID 161090173

IUPACtert-butyl 5-chloro-8-fluoro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCn1nccc1COc1cc(F)c2c(c1Cl)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H23ClFN3O3/c1-19(2,3)27-18(25)24-8-6-13-14(10-24)15(21)9-16(17(13)20)26-11-12-5-7-22-23(12)4/h5,7,9H,6,8,10-11H2,1-4H3
InChIKeyDMRWLQKLPUPQFI-UHFFFAOYSA-N
MW395.86 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl 5-chloro-8-fluoro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-chloro-8-fluoro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 161090173) has the molecular formula C19H23ClFN3O3 and a molecular weight of 395.86 g/mol. Its IUPAC name is tert-butyl 5-chloro-8-fluoro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-8-fluoro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID161090173
Molecular FormulaC19H23ClFN3O3
Molecular Weight395.86 g/mol
Exact Mass395.14
IUPAC Nametert-butyl 5-chloro-8-fluoro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCn1nccc1COc1cc(F)c2c(c1Cl)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H23ClFN3O3/c1-19(2,3)27-18(25)24-8-6-13-14(10-24)15(21)9-16(17(13)20)26-11-12-5-7-22-23(12)4/h5,7,9H,6,8,10-11H2,1-4H3
InChIKeyDMRWLQKLPUPQFI-UHFFFAOYSA-N
XLogP4.08
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-chloro-8-fluoro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158892244
tert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate
CID 166672159
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375
tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126837447
tert-butyl 10-chloro-5-oxo-1,2,4,6-tetrahydropyrido[3,4-c][1,8]naphthyridine-3-carboxylate
CID 58564228
tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162517500
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 8-(2-aminoethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162343736
tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 130120542
4-[(4-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid
CID 134307085
tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane
CID 144973678
tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate
CID 175991337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-8-fluoro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-chloro-8-fluoro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 161090173) is tert-butyl 5-chloro-8-fluoro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-8-fluoro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-8-fluoro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cn1nccc1COc1cc(F)c2c(c1Cl)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-chloro-8-fluoro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DMRWLQKLPUPQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O3/c1-19(2,3)27-18(25)24-8-6-13-14(10-24)15(21)9-16(17(13)20)26-11-12-5-7-22-23(12)4/h5,7,9H,6,8,10-11H2,1-4H3.
What are the key properties of tert-butyl 5-chloro-8-fluoro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-chloro-8-fluoro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 395.86 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-8-fluoro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 161090173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).