tert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate

C18H23FN2O4 — CID 175089136

IUPACtert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)C(O)c1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C18H23FN2O4/c1-18(2,3)25-17(24)21-10-13(9-19)15(22)12-5-4-11-6-7-20-16(23)14(11)8-12/h4-5,8-9,15,22H,6-7,10H2,1-3H3,(H,20,23)(H,21,24)/b13-9+
InChIKeyJHVOJJMIIPFTIA-UKTHLTGXSA-N
MW350.39 g/mol
LogP2.38
Rot. Bonds4

About tert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate

tert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate (PubChem CID 175089136) has the molecular formula C18H23FN2O4 and a molecular weight of 350.39 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate
PubChem CID175089136
Molecular FormulaC18H23FN2O4
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Nametert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)C(O)c1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C18H23FN2O4/c1-18(2,3)25-17(24)21-10-13(9-19)15(22)12-5-4-11-6-7-20-16(23)14(11)8-12/h4-5,8-9,15,22H,6-7,10H2,1-3H3,(H,20,23)(H,21,24)/b13-9+
InChIKeyJHVOJJMIIPFTIA-UKTHLTGXSA-N
XLogP2.38
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methyl]prop-2-enyl]carbamate
CID 155339185
tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate
CID 175398834
tert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate
CID 175408459
tert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate
CID 175408490
tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate
CID 138670768
tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;2-cyclopropyl-6-[(2E)-2-(fluoromethylidene)butoxy]-3,4-dihydroisoquinolin-1-one
CID 159495695
tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate
CID 67259861
tert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate
CID 66982753
2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 155339193
7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 114458589
tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832899
7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 103211141

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate (CID 175089136) is tert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)C(O)c1ccc2c(c1)C(=O)NCC2.
What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate?
The InChIKey is JHVOJJMIIPFTIA-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H23FN2O4/c1-18(2,3)25-17(24)21-10-13(9-19)15(22)12-5-4-11-6-7-20-16(23)14(11)8-12/h4-5,8-9,15,22H,6-7,10H2,1-3H3,(H,20,23)(H,21,24)/b13-9+.
What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate has a molecular weight of 350.39 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 175089136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).