tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate

C23H24ClFN4O3 — CID 118571802

IUPACtert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1cccc(N)c1
InChIInChI=1S/C23H24ClFN4O3/c1-23(2,3)32-22(31)28-12-13(25)10-18(28)20-27-17-9-5-8-16(24)19(17)21(30)29(20)15-7-4-6-14(26)11-15/h4-9,11,13,18H,10,12,26H2,1-3H3/t13-,18-/m0/s1
InChIKeyWONOVBCHRNOHHY-UGSOOPFHSA-N
MW458.92 g/mol
LogP4.64
Rot. Bonds2

About tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 118571802) has the molecular formula C23H24ClFN4O3 and a molecular weight of 458.92 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID118571802
Molecular FormulaC23H24ClFN4O3
Molecular Weight458.92 g/mol
Exact Mass458.15
IUPAC Nametert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1cccc(N)c1
InChIInChI=1S/C23H24ClFN4O3/c1-23(2,3)32-22(31)28-12-13(25)10-18(28)20-27-17-9-5-8-16(24)19(17)21(30)29(20)15-7-4-6-14(26)11-15/h4-9,11,13,18H,10,12,26H2,1-3H3/t13-,18-/m0/s1
InChIKeyWONOVBCHRNOHHY-UGSOOPFHSA-N
XLogP4.64
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)azetidine-1-carboxylate
CID 134305806
tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate
CID 118677620
tert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate
CID 157387642
2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 159001258
(2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid
CID 175123313
tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate
CID 118678014
1-[3-[2-[(2S,4S)-1-(6-amino-5-cyanopyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea
CID 118571243
tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 83855863
tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235358
tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572397
tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 118574036
tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 84814701

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate (CID 118571802) is tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1cccc(N)c1.
What is the InChIKey of tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is WONOVBCHRNOHHY-UGSOOPFHSA-N. The full InChI is InChI=1S/C23H24ClFN4O3/c1-23(2,3)32-22(31)28-12-13(25)10-18(28)20-27-17-9-5-8-16(24)19(17)21(30)29(20)15-7-4-6-14(26)11-15/h4-9,11,13,18H,10,12,26H2,1-3H3/t13-,18-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 458.92 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118571802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).