tert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid

C21H22FN3O3 — CID 118276359

IUPACtert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid
SMILESC[C@@H](c1nc2c(F)cccc2c(=O)n1-c1ccccc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H22FN3O3/c1-13(25(20(27)28)21(2,3)4)18-23-17-15(11-8-12-16(17)22)19(26)24(18)14-9-6-5-7-10-14/h5-13H,1-4H3,(H,27,28)/t13-/m0/s1
InChIKeySUZHZIMKBXXTTH-ZDUSSCGKSA-N
MW383.42 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid

tert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid (PubChem CID 118276359) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid
PubChem CID118276359
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Nametert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid
SMILESC[C@@H](c1nc2c(F)cccc2c(=O)n1-c1ccccc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H22FN3O3/c1-13(25(20(27)28)21(2,3)4)18-23-17-15(11-8-12-16(17)22)19(26)24(18)14-9-6-5-7-10-14/h5-13H,1-4H3,(H,27,28)/t13-/m0/s1
InChIKeySUZHZIMKBXXTTH-ZDUSSCGKSA-N
XLogP4.36
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571662
2-[(1S)-1-aminoethyl]-8-fluoro-3-phenylquinazolin-4-one
CID 90233110
tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571786
tert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid
CID 139556743
tert-butyl-[1-[3-(3-cyanophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118276382
2-fluoro-N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715717
[(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid
CID 118571369
tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid
CID 118276357
tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235481
tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid
CID 166666957
N-ethyl-3-fluoro-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715400
N-ethyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]propanamide
CID 42715387

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid (CID 118276359) is tert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid is C[C@@H](c1nc2c(F)cccc2c(=O)n1-c1ccccc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid?
The InChIKey is SUZHZIMKBXXTTH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-13(25(20(27)28)21(2,3)4)18-23-17-15(11-8-12-16(17)22)19(26)24(18)14-9-6-5-7-10-14/h5-13H,1-4H3,(H,27,28)/t13-/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid?
tert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid has a molecular weight of 383.42 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid is sourced from PubChem (CID 118276359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).