N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide

C23H20F3N5O4S — CID 176812810

IUPACN-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
SMILESN#Cc1c(NS(=O)(=O)N2CC3(CCC3)C2)cc(F)c(F)c1Oc1ccc2ncn(CCF)c(=O)c2c1
InChIInChI=1S/C23H20F3N5O4S/c24-6-7-30-13-28-18-3-2-14(8-15(18)22(30)32)35-21-16(10-27)19(9-17(25)20(21)26)29-36(33,34)31-11-23(12-31)4-1-5-23/h2-3,8-9,13,29H,1,4-7,11-12H2
InChIKeyBOGQVPOBNIDMNM-UHFFFAOYSA-N
MW519.51 g/mol
LogP3.45
Rot. Bonds7

About N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide

N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide (PubChem CID 176812810) has the molecular formula C23H20F3N5O4S and a molecular weight of 519.51 g/mol. Its IUPAC name is N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
PubChem CID176812810
Molecular FormulaC23H20F3N5O4S
Molecular Weight519.51 g/mol
Exact Mass519.12
IUPAC NameN-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
SMILESN#Cc1c(NS(=O)(=O)N2CC3(CCC3)C2)cc(F)c(F)c1Oc1ccc2ncn(CCF)c(=O)c2c1
InChIInChI=1S/C23H20F3N5O4S/c24-6-7-30-13-28-18-3-2-14(8-15(18)22(30)32)35-21-16(10-27)19(9-17(25)20(21)26)29-36(33,34)31-11-23(12-31)4-1-5-23/h2-3,8-9,13,29H,1,4-7,11-12H2
InChIKeyBOGQVPOBNIDMNM-UHFFFAOYSA-N
XLogP3.45
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide
CID 176812910
N-[2-cyano-4-fluoro-3-[3-(1-fluorocyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
CID 176812962
N-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
CID 176812953
6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile
CID 176812814
N-[2-cyano-4-fluoro-3-(3-fluoroimidazo[1,2-c]quinazolin-9-yl)oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
CID 176812816
N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide
CID 176812859
N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
CID 176812948
(3R)-N-[3-[3-(4-bromocyclohexyl)-4-oxoquinazolin-6-yl]oxy-2-cyano-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171470689
N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
CID 176812879
N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide
CID 164529522
N-[2-cyano-4-fluoro-3-(4-oxo-3-piperidin-4-ylquinazolin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171429493
6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile
CID 166169061

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide?
The IUPAC name of N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide (CID 176812810) is N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide.
What is the SMILES notation for N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide?
The canonical SMILES for N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide is N#Cc1c(NS(=O)(=O)N2CC3(CCC3)C2)cc(F)c(F)c1Oc1ccc2ncn(CCF)c(=O)c2c1.
What is the InChIKey of N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide?
The InChIKey is BOGQVPOBNIDMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O4S/c24-6-7-30-13-28-18-3-2-14(8-15(18)22(30)32)35-21-16(10-27)19(9-17(25)20(21)26)29-36(33,34)31-11-23(12-31)4-1-5-23/h2-3,8-9,13,29H,1,4-7,11-12H2.
What are the key properties of N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide?
N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide has a molecular weight of 519.51 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide is sourced from PubChem (CID 176812810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).