tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H24ClFN2O2 — CID 167431994

IUPACtert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(NCc3ccc(Cl)cc3F)cc2C1
InChIInChI=1S/C21H24ClFN2O2/c1-21(2,3)27-20(26)25-9-8-14-5-7-18(10-16(14)13-25)24-12-15-4-6-17(22)11-19(15)23/h4-7,10-11,24H,8-9,12-13H2,1-3H3
InChIKeyHJBYOTAUIIFRSM-UHFFFAOYSA-N
MW390.89 g/mol
LogP5.38
Rot. Bonds3

About tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 167431994) has the molecular formula C21H24ClFN2O2 and a molecular weight of 390.89 g/mol. Its IUPAC name is tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID167431994
Molecular FormulaC21H24ClFN2O2
Molecular Weight390.89 g/mol
Exact Mass390.15
IUPAC Nametert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(NCc3ccc(Cl)cc3F)cc2C1
InChIInChI=1S/C21H24ClFN2O2/c1-21(2,3)27-20(26)25-9-8-14-5-7-18(10-16(14)13-25)24-12-15-4-6-17(22)11-19(15)23/h4-7,10-11,24H,8-9,12-13H2,1-3H3
InChIKeyHJBYOTAUIIFRSM-UHFFFAOYSA-N
XLogP5.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.89
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 175910597
tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126799759
tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18943683
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 7-[[2-(4-fluorophenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166201712
tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107249287
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167656449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 167431994) is tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(NCc3ccc(Cl)cc3F)cc2C1.
What is the InChIKey of tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HJBYOTAUIIFRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O2/c1-21(2,3)27-20(26)25-9-8-14-5-7-18(10-16(14)13-25)24-12-15-4-6-17(22)11-19(15)23/h4-7,10-11,24H,8-9,12-13H2,1-3H3.
What are the key properties of tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 390.89 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 167431994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).