benzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate

C38H38F2N4O8S — CID 166169098

IUPACbenzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate
SMILESN#Cc1c(F)ccc(F)c1Oc1ccc2ncn(C3COC4(CCC(S(=O)(=O)CC5(O)CCN(C(=O)OCc6ccccc6)CC5)CC4)C3)c(=O)c2c1
InChIInChI=1S/C38H38F2N4O8S/c39-31-7-8-32(40)34(30(31)20-41)52-27-6-9-33-29(18-27)35(45)44(24-42-33)26-19-38(51-22-26)12-10-28(11-13-38)53(48,49)23-37(47)14-16-43(17-15-37)36(46)50-21-25-4-2-1-3-5-25/h1-9,18,24,26,28,47H,10-17,19,21-23H2
InChIKeyLIHLLCLGIVWTIL-UHFFFAOYSA-N
MW748.81 g/mol
LogP5.56
Rot. Bonds8

About benzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate

benzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 166169098) has the molecular formula C38H38F2N4O8S and a molecular weight of 748.81 g/mol. Its IUPAC name is benzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID166169098
Molecular FormulaC38H38F2N4O8S
Molecular Weight748.81 g/mol
Exact Mass748.24
IUPAC Namebenzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate
SMILESN#Cc1c(F)ccc(F)c1Oc1ccc2ncn(C3COC4(CCC(S(=O)(=O)CC5(O)CCN(C(=O)OCc6ccccc6)CC5)CC4)C3)c(=O)c2c1
InChIInChI=1S/C38H38F2N4O8S/c39-31-7-8-32(40)34(30(31)20-41)52-27-6-9-33-29(18-27)35(45)44(24-42-33)26-19-38(51-22-26)12-10-28(11-13-38)53(48,49)23-37(47)14-16-43(17-15-37)36(46)50-21-25-4-2-1-3-5-25/h1-9,18,24,26,28,47H,10-17,19,21-23H2
InChIKeyLIHLLCLGIVWTIL-UHFFFAOYSA-N
XLogP5.56
TPSA161.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.81
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze benzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide
CID 177011636
6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane
CID 177011459
(3R)-8-[4-[3-amino-2-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]cyclohexyl]-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane
CID 177106157
N-[2-cyano-3-[3-[(3R)-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide
CID 166168737
[2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,6-dioxopiperidin-3-yl)oxyphenyl] methanesulfonate
CID 177010840
(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-1-oxa-8-azaspiro[4.5]decane
CID 166169013
tert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 166168378
N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
CID 176812948
tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-5-nitro-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 166168905
2-[3-[8-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methylpyrrolidin-1-yl)sulfanylamino]benzonitrile
CID 177011179
N-[2-cyano-4-fluoro-3-(4-oxo-3-piperidin-4-ylquinazolin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171429493
(6R)-6-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-1,3-oxazepane
CID 177011535

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate (CID 166169098) is benzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate is N#Cc1c(F)ccc(F)c1Oc1ccc2ncn(C3COC4(CCC(S(=O)(=O)CC5(O)CCN(C(=O)OCc6ccccc6)CC5)CC4)C3)c(=O)c2c1.
What is the InChIKey of benzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is LIHLLCLGIVWTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N4O8S/c39-31-7-8-32(40)34(30(31)20-41)52-27-6-9-33-29(18-27)35(45)44(24-42-33)26-19-38(51-22-26)12-10-28(11-13-38)53(48,49)23-37(47)14-16-43(17-15-37)36(46)50-21-25-4-2-1-3-5-25/h1-9,18,24,26,28,47H,10-17,19,21-23H2.
What are the key properties of benzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate?
benzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 748.81 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxaspiro[4.5]decan-8-yl]sulfonylmethyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 166169098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).