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

C21H21ClFN3O3 — CID 90235358

IUPACtert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C21H21ClFN3O3/c1-12(24-20(28)29-21(2,3)4)18-25-16-10-6-9-15(22)17(16)19(27)26(18)14-8-5-7-13(23)11-14/h5-12H,1-4H3,(H,24,28)
InChIKeyJBFIHQQGLFMJAA-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.76
Rot. Bonds3

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

tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate (PubChem CID 90235358) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
PubChem CID90235358
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Nametert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C21H21ClFN3O3/c1-12(24-20(28)29-21(2,3)4)18-25-16-10-6-9-15(22)17(16)19(27)26(18)14-8-5-7-13(23)11-14/h5-12H,1-4H3,(H,24,28)
InChIKeyJBFIHQQGLFMJAA-UHFFFAOYSA-N
XLogP4.76
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236279
tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 140645682
tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235379
tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 123348346
tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235571
tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate
CID 118571563
2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid
CID 118571556
tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 141458979
[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid
CID 90235469
tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 152666916
tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235309
tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate
CID 154441031

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate (CID 90235358) is tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The InChIKey is JBFIHQQGLFMJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-12(24-20(28)29-21(2,3)4)18-25-16-10-6-9-15(22)17(16)19(27)26(18)14-8-5-7-13(23)11-14/h5-12H,1-4H3,(H,24,28).
What are the key properties of tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?
tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate has a molecular weight of 417.87 g/mol, XLogP of 4.76, 3 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-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 90235358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).