tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate

C16H23FN2O2 — CID 110457194

IUPACtert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCc2cccc(F)c2C1
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)18-8-10-19-9-7-12-5-4-6-14(17)13(12)11-19/h4-6H,7-11H2,1-3H3,(H,18,20)
InChIKeyMTYFOJRNBUDULT-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate

tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate (PubChem CID 110457194) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate
PubChem CID110457194
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nametert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCc2cccc(F)c2C1
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)18-8-10-19-9-7-12-5-4-6-14(17)13(12)11-19/h4-6H,7-11H2,1-3H3,(H,18,20)
InChIKeyMTYFOJRNBUDULT-UHFFFAOYSA-N
XLogP2.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
tert-butyl N-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate
CID 110456851
tert-butyl N-[2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 10691807
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582515
tert-butyl N-[2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)ethyl]carbamate
CID 110457290
tert-butyl N-[2-[[N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111884051
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582517
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582429
tert-butyl N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]carbamate
CID 112757446
tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 82581606
tert-butyl N-[2-[2-(4-aminophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate
CID 24930251
N'-(2,3-difluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxamide
CID 86856703

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate (CID 110457194) is tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCc2cccc(F)c2C1.
What is the InChIKey of tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate?
The InChIKey is MTYFOJRNBUDULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)18-8-10-19-9-7-12-5-4-6-14(17)13(12)11-19/h4-6H,7-11H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate?
tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate has a molecular weight of 294.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate is sourced from PubChem (CID 110457194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).