N-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate

C20H16F3N2O5- — CID 152758668

IUPACN-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate
SMILESO=C([O-])N(c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1)C(CO)CO
InChIInChI=1S/C20H17F3N2O5/c21-20(22,23)16-4-2-1-3-14(16)17-7-11-5-6-12(8-15(11)18(28)24-17)25(19(29)30)13(9-26)10-27/h1-8,13,26-27H,9-10H2,(H,24,28)(H,29,30)/p-1
InChIKeyMOIYVPCDZFDIPS-UHFFFAOYSA-M
MW421.35 g/mol
LogP1.72
Rot. Bonds5

About N-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate

N-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate (PubChem CID 152758668) has the molecular formula C20H16F3N2O5- and a molecular weight of 421.35 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate
PubChem CID152758668
Molecular FormulaC20H16F3N2O5-
Molecular Weight421.35 g/mol
Exact Mass421.10
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate
SMILESO=C([O-])N(c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1)C(CO)CO
InChIInChI=1S/C20H17F3N2O5/c21-20(22,23)16-4-2-1-3-14(16)17-7-11-5-6-12(8-15(11)18(28)24-17)25(19(29)30)13(9-26)10-27/h1-8,13,26-27H,9-10H2,(H,24,28)(H,29,30)/p-1
InChIKeyMOIYVPCDZFDIPS-UHFFFAOYSA-M
XLogP1.72
TPSA116.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-[2-hydroxyethyl(methyl)amino]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 58941639
(3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid
CID 66810758
N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]benzamide
CID 23156815
[(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid
CID 66810813
methyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate
CID 58941655
7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 11853419
7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 141261717
[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl-[(2R,3S)-2,3,4-trihydroxybutyl]carbamic acid
CID 68685944
7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 23156872
(5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11854455
(4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidine-2-carboxamide
CID 141261901
sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate
CID 141261676

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate (CID 152758668) is N-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate is O=C([O-])N(c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1)C(CO)CO.
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate?
The InChIKey is MOIYVPCDZFDIPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17F3N2O5/c21-20(22,23)16-4-2-1-3-14(16)17-7-11-5-6-12(8-15(11)18(28)24-17)25(19(29)30)13(9-26)10-27/h1-8,13,26-27H,9-10H2,(H,24,28)(H,29,30)/p-1.
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate?
N-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate has a molecular weight of 421.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate is sourced from PubChem (CID 152758668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).