tert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H24ClFN2O6S — CID 142726272

IUPACtert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(c1cccc2c1CN(C(=O)OC(C)(C)C)CC2)n1c(=O)oc2cc(S(=O)(=O)Cl)c(F)cc21
InChIInChI=1S/C23H24ClFN2O6S/c1-13(27-18-10-17(25)20(34(24,30)31)11-19(18)32-22(27)29)15-7-5-6-14-8-9-26(12-16(14)15)21(28)33-23(2,3)4/h5-7,10-11,13H,8-9,12H2,1-4H3
InChIKeyGARIBFWXPVVNDW-UHFFFAOYSA-N
MW510.97 g/mol
LogP4.56
Rot. Bonds3

About tert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 142726272) has the molecular formula C23H24ClFN2O6S and a molecular weight of 510.97 g/mol. Its IUPAC name is tert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID142726272
Molecular FormulaC23H24ClFN2O6S
Molecular Weight510.97 g/mol
Exact Mass510.10
IUPAC Nametert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(c1cccc2c1CN(C(=O)OC(C)(C)C)CC2)n1c(=O)oc2cc(S(=O)(=O)Cl)c(F)cc21
InChIInChI=1S/C23H24ClFN2O6S/c1-13(27-18-10-17(25)20(34(24,30)31)11-19(18)32-22(27)29)15-7-5-6-14-8-9-26(12-16(14)15)21(28)33-23(2,3)4/h5-7,10-11,13H,8-9,12H2,1-4H3
InChIKeyGARIBFWXPVVNDW-UHFFFAOYSA-N
XLogP4.56
TPSA98.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.97
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 137369769
tert-butyl 8-(3-methylbutan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107255122
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
tert-butyl 8-[(2-propan-2-ylpyrazol-3-yl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169225096
tert-butyl 8-(2-aminoethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162343736
tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107255117
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl 8-azido-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 150502079
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
tert-butyl 7-cyclopropyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 162400665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 142726272) is tert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(c1cccc2c1CN(C(=O)OC(C)(C)C)CC2)n1c(=O)oc2cc(S(=O)(=O)Cl)c(F)cc21.
What is the InChIKey of tert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GARIBFWXPVVNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O6S/c1-13(27-18-10-17(25)20(34(24,30)31)11-19(18)32-22(27)29)15-7-5-6-14-8-9-26(12-16(14)15)21(28)33-23(2,3)4/h5-7,10-11,13H,8-9,12H2,1-4H3.
What are the key properties of tert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 510.97 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[1-(6-chlorosulfonyl-5-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 142726272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).