tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate

C22H21Cl2F2N3O3 — CID 90235379

IUPACtert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cc(Cl)cc(C(F)F)c1
InChIInChI=1S/C22H21Cl2F2N3O3/c1-11(27-21(31)32-22(2,3)4)19-28-16-7-5-6-15(24)17(16)20(30)29(19)14-9-12(18(25)26)8-13(23)10-14/h5-11,18H,1-4H3,(H,27,31)
InChIKeyYNJZKNYZQUYFDX-UHFFFAOYSA-N
MW484.33 g/mol
LogP6.22
Rot. Bonds4

About tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate

tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate (PubChem CID 90235379) has the molecular formula C22H21Cl2F2N3O3 and a molecular weight of 484.33 g/mol. Its IUPAC name is tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
PubChem CID90235379
Molecular FormulaC22H21Cl2F2N3O3
Molecular Weight484.33 g/mol
Exact Mass483.09
IUPAC Nametert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cc(Cl)cc(C(F)F)c1
InChIInChI=1S/C22H21Cl2F2N3O3/c1-11(27-21(31)32-22(2,3)4)19-28-16-7-5-6-15(24)17(16)20(30)29(19)14-9-12(18(25)26)8-13(23)10-14/h5-11,18H,1-4H3,(H,27,31)
InChIKeyYNJZKNYZQUYFDX-UHFFFAOYSA-N
XLogP6.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.33
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate (CID 90235379) is tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cc(Cl)cc(C(F)F)c1.
What is the InChIKey of tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate?
The InChIKey is YNJZKNYZQUYFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F2N3O3/c1-11(27-21(31)32-22(2,3)4)19-28-16-7-5-6-15(24)17(16)20(30)29(19)14-9-12(18(25)26)8-13(23)10-14/h5-11,18H,1-4H3,(H,27,31).
What are the key properties of tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate?
tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate has a molecular weight of 484.33 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 90235379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).