[(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate

C17H16FN3O3 — CID 175596647

IUPAC[(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate
SMILESNC(=O)O[C@@]1(c2ccc(F)cc2)c2ccccc2CCN1C(N)=O
InChIInChI=1S/C17H16FN3O3/c18-13-7-5-12(6-8-13)17(24-16(20)23)14-4-2-1-3-11(14)9-10-21(17)15(19)22/h1-8H,9-10H2,(H2,19,22)(H2,20,23)/t17-/m0/s1
InChIKeyXWFFKWCMXQJUCF-KRWDZBQOSA-N
MW329.33 g/mol
LogP2.06
Rot. Bonds2

About [(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate

[(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate (PubChem CID 175596647) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is [(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate.

Molecular Properties

Compound Name[(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate
PubChem CID175596647
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name[(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate
SMILESNC(=O)O[C@@]1(c2ccc(F)cc2)c2ccccc2CCN1C(N)=O
InChIInChI=1S/C17H16FN3O3/c18-13-7-5-12(6-8-13)17(24-16(20)23)14-4-2-1-3-11(14)9-10-21(17)15(19)22/h1-8H,9-10H2,(H2,19,22)(H2,20,23)/t17-/m0/s1
InChIKeyXWFFKWCMXQJUCF-KRWDZBQOSA-N
XLogP2.06
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate?
The IUPAC name of [(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate (CID 175596647) is [(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate.
What is the SMILES notation for [(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate?
The canonical SMILES for [(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate is NC(=O)O[C@@]1(c2ccc(F)cc2)c2ccccc2CCN1C(N)=O.
What is the InChIKey of [(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate?
The InChIKey is XWFFKWCMXQJUCF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16FN3O3/c18-13-7-5-12(6-8-13)17(24-16(20)23)14-4-2-1-3-11(14)9-10-21(17)15(19)22/h1-8H,9-10H2,(H2,19,22)(H2,20,23)/t17-/m0/s1.
What are the key properties of [(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate?
[(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate has a molecular weight of 329.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate is sourced from PubChem (CID 175596647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).