tert-butyl N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamate

C20H18Cl2FN3O4 — CID 165149920

IUPACtert-butyl N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamate
SMILESCn1cnc2ccc(Oc3c(F)ccc(NC(=O)OC(C)(C)C)c3Cl)c(Cl)c2c1=O
InChIInChI=1S/C20H18Cl2FN3O4/c1-20(2,3)30-19(28)25-12-6-5-10(23)17(15(12)21)29-13-8-7-11-14(16(13)22)18(27)26(4)9-24-11/h5-9H,1-4H3,(H,25,28)
InChIKeyOHSNYNRRWYHJTD-UHFFFAOYSA-N
MW454.29 g/mol
LogP5.52
Rot. Bonds3

About tert-butyl N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamate

tert-butyl N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamate (PubChem CID 165149920) has the molecular formula C20H18Cl2FN3O4 and a molecular weight of 454.29 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamate
PubChem CID165149920
Molecular FormulaC20H18Cl2FN3O4
Molecular Weight454.29 g/mol
Exact Mass453.07
IUPAC Nametert-butyl N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamate
SMILESCn1cnc2ccc(Oc3c(F)ccc(NC(=O)OC(C)(C)C)c3Cl)c(Cl)c2c1=O
InChIInChI=1S/C20H18Cl2FN3O4/c1-20(2,3)30-19(28)25-12-6-5-10(23)17(15(12)21)29-13-8-7-11-14(16(13)22)18(27)26(4)9-24-11/h5-9H,1-4H3,(H,25,28)
InChIKeyOHSNYNRRWYHJTD-UHFFFAOYSA-N
XLogP5.52
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.29
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamate with MolForge

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Related Compounds

[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl] carbamate
CID 175428757
6-(3-amino-2-chloro-6-fluorophenoxy)-5-fluoro-3-methylquinazolin-4-one;tert-butyl carbamate
CID 175428858
N-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide
CID 165149868
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
[2-chloro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl] carbamate
CID 175428835
[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate
CID 155434902
tert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate
CID 162685776
N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide
CID 177377258
tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate
CID 107240649
[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azanium
CID 144745130
tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107
tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169249145

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamate (CID 165149920) is tert-butyl N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamate is Cn1cnc2ccc(Oc3c(F)ccc(NC(=O)OC(C)(C)C)c3Cl)c(Cl)c2c1=O.
What is the InChIKey of tert-butyl N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamate?
The InChIKey is OHSNYNRRWYHJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O4/c1-20(2,3)30-19(28)25-12-6-5-10(23)17(15(12)21)29-13-8-7-11-14(16(13)22)18(27)26(4)9-24-11/h5-9H,1-4H3,(H,25,28).
What are the key properties of tert-butyl N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamate?
tert-butyl N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamate has a molecular weight of 454.29 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamate is sourced from PubChem (CID 165149920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).