tert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate

C23H22F2N4O4 — CID 164529525

IUPACtert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cnc2ccc(Oc3c(F)ccc(F)c3C#N)cc2c1=O
InChIInChI=1S/C23H22F2N4O4/c1-23(2,3)33-22(31)27-9-4-10-29-13-28-19-8-5-14(11-15(19)21(29)30)32-20-16(12-26)17(24)6-7-18(20)25/h5-8,11,13H,4,9-10H2,1-3H3,(H,27,31)
InChIKeyAQVUZNDMRZPYSJ-UHFFFAOYSA-N
MW456.45 g/mol
LogP4.25
Rot. Bonds6

About tert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate

tert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate (PubChem CID 164529525) has the molecular formula C23H22F2N4O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is tert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate
PubChem CID164529525
Molecular FormulaC23H22F2N4O4
Molecular Weight456.45 g/mol
Exact Mass456.16
IUPAC Nametert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cnc2ccc(Oc3c(F)ccc(F)c3C#N)cc2c1=O
InChIInChI=1S/C23H22F2N4O4/c1-23(2,3)33-22(31)27-9-4-10-29-13-28-19-8-5-14(11-15(19)21(29)30)32-20-16(12-26)17(24)6-7-18(20)25/h5-8,11,13H,4,9-10H2,1-3H3,(H,27,31)
InChIKeyAQVUZNDMRZPYSJ-UHFFFAOYSA-N
XLogP4.25
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide
CID 164529522
6-[3-[butan-2-yl(sulfinato)amino]-2-cyano-6-fluorophenoxy]-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxoquinazoline
CID 170189294
6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile
CID 176812814
6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile
CID 166169061
tert-butyl 4-[6-[[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenyl]methyl]-4-oxoquinazolin-3-yl]butanoate
CID 169300319
tert-butyl 3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-8-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[4.5]decane-1-carboxylate
CID 166168708
tert-butyl 4-[4-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate
CID 171070223
N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide
CID 176812910
tert-butyl 4-[3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]butyl]piperidine-1-carboxylate
CID 166169047
N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
CID 176812810
N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide
CID 176812859
3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile
CID 166168336

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate (CID 164529525) is tert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCn1cnc2ccc(Oc3c(F)ccc(F)c3C#N)cc2c1=O.
What is the InChIKey of tert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate?
The InChIKey is AQVUZNDMRZPYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4/c1-23(2,3)33-22(31)27-9-4-10-29-13-28-19-8-5-14(11-15(19)21(29)30)32-20-16(12-26)17(24)6-7-18(20)25/h5-8,11,13H,4,9-10H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate?
tert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate has a molecular weight of 456.45 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate is sourced from PubChem (CID 164529525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).