tert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide

C40H38Cl2F3N7O8S — CID 175880852

IUPACtert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide
SMILESCc1c(Oc2c(F)ccc(N(C(=O)O)C(C)(C)C)c2Cl)ccc2ncn(C)c(=O)c12.Cc1c(Oc2c(F)ccc(NS(=O)(=O)N3CC(F)C3)c2Cl)ccc2ncn(C)c(=O)c12
InChIInChI=1S/C21H21ClFN3O4.C19H17ClF2N4O4S/c1-11-15(9-7-13-16(11)19(27)25(5)10-24-13)30-18-12(23)6-8-14(17(18)22)26(20(28)29)21(2,3)4;1-10-15(6-5-13-16(10)19(27)25(2)9-23-13)30-18-12(22)3-4-14(17(18)20)24-31(28,29)26-7-11(21)8-26/h6-10H,1-5H3,(H,28,29);3-6,9,11,24H,7-8H2,1-2H3
InChIKeyDGODAUYKYWSGHJ-UHFFFAOYSA-N
MW904.75 g/mol
LogP8.25
Rot. Bonds8

About tert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide

tert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide (PubChem CID 175880852) has the molecular formula C40H38Cl2F3N7O8S and a molecular weight of 904.75 g/mol. Its IUPAC name is tert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide.

Molecular Properties

Compound Nametert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide
PubChem CID175880852
Molecular FormulaC40H38Cl2F3N7O8S
Molecular Weight904.75 g/mol
Exact Mass903.18
IUPAC Nametert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide
SMILESCc1c(Oc2c(F)ccc(N(C(=O)O)C(C)(C)C)c2Cl)ccc2ncn(C)c(=O)c12.Cc1c(Oc2c(F)ccc(NS(=O)(=O)N3CC(F)C3)c2Cl)ccc2ncn(C)c(=O)c12
InChIInChI=1S/C21H21ClFN3O4.C19H17ClF2N4O4S/c1-11-15(9-7-13-16(11)19(27)25(5)10-24-13)30-18-12(23)6-8-14(17(18)22)26(20(28)29)21(2,3)4;1-10-15(6-5-13-16(10)19(27)25(2)9-23-13)30-18-12(22)3-4-14(17(18)20)24-31(28,29)26-7-11(21)8-26/h6-10H,1-5H3,(H,28,29);3-6,9,11,24H,7-8H2,1-2H3
InChIKeyDGODAUYKYWSGHJ-UHFFFAOYSA-N
XLogP8.25
TPSA178.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.75
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide?
The IUPAC name of tert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide (CID 175880852) is tert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide.
What is the SMILES notation for tert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide?
The canonical SMILES for tert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide is Cc1c(Oc2c(F)ccc(N(C(=O)O)C(C)(C)C)c2Cl)ccc2ncn(C)c(=O)c12.Cc1c(Oc2c(F)ccc(NS(=O)(=O)N3CC(F)C3)c2Cl)ccc2ncn(C)c(=O)c12.
What is the InChIKey of tert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide?
The InChIKey is DGODAUYKYWSGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O4.C19H17ClF2N4O4S/c1-11-15(9-7-13-16(11)19(27)25(5)10-24-13)30-18-12(23)6-8-14(17(18)22)26(20(28)29)21(2,3)4;1-10-15(6-5-13-16(10)19(27)25(2)9-23-13)30-18-12(22)3-4-14(17(18)20)24-31(28,29)26-7-11(21)8-26/h6-10H,1-5H3,(H,28,29);3-6,9,11,24H,7-8H2,1-2H3.
What are the key properties of tert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide?
tert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide has a molecular weight of 904.75 g/mol, XLogP of 8.25, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide is sourced from PubChem (CID 175880852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).