tert-butyl-[1-[3-(3-cyanophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamic acid

C22H21FN4O3 — CID 118276382

IUPACtert-butyl-[1-[3-(3-cyanophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
SMILESCC(c1nc2cccc(F)c2c(=O)n1-c1cccc(C#N)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H21FN4O3/c1-13(27(21(29)30)22(2,3)4)19-25-17-10-6-9-16(23)18(17)20(28)26(19)15-8-5-7-14(11-15)12-24/h5-11,13H,1-4H3,(H,29,30)
InChIKeyLLLNRCARWOEFJW-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl-[1-[3-(3-cyanophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamic acid

tert-butyl-[1-[3-(3-cyanophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamic acid (PubChem CID 118276382) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is tert-butyl-[1-[3-(3-cyanophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[3-(3-cyanophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
PubChem CID118276382
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Nametert-butyl-[1-[3-(3-cyanophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
SMILESCC(c1nc2cccc(F)c2c(=O)n1-c1cccc(C#N)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H21FN4O3/c1-13(27(21(29)30)22(2,3)4)19-25-17-10-6-9-16(23)18(17)20(28)26(19)15-8-5-7-14(11-15)12-24/h5-11,13H,1-4H3,(H,29,30)
InChIKeyLLLNRCARWOEFJW-UHFFFAOYSA-N
XLogP4.24
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid
CID 118276357
tert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid
CID 118276359
tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 90236686
3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile
CID 90235841
2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline
CID 118276348
tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571451
tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571786
tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571553
tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571449
tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571448
tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid
CID 166666957
[(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid
CID 118571369

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-(3-cyanophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[3-(3-cyanophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamic acid (CID 118276382) is tert-butyl-[1-[3-(3-cyanophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[3-(3-cyanophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[3-(3-cyanophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamic acid is CC(c1nc2cccc(F)c2c(=O)n1-c1cccc(C#N)c1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-[3-(3-cyanophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The InChIKey is LLLNRCARWOEFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-13(27(21(29)30)22(2,3)4)19-25-17-10-6-9-16(23)18(17)20(28)26(19)15-8-5-7-14(11-15)12-24/h5-11,13H,1-4H3,(H,29,30).
What are the key properties of tert-butyl-[1-[3-(3-cyanophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
tert-butyl-[1-[3-(3-cyanophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamic acid has a molecular weight of 408.43 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3-(3-cyanophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 118276382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).