tert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C20H24ClFN4O3 — CID 118572206

IUPACtert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC[C@H](N)c1nc2c(F)ccc(Cl)c2c(=O)n1C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C20H24ClFN4O3/c1-9(23)17-24-15-13(22)6-5-12(21)14(15)18(27)26(17)16-10-7-25(8-11(10)16)19(28)29-20(2,3)4/h5-6,9-11,16H,7-8,23H2,1-4H3/t9-,10-,11+,16?/m0/s1
InChIKeyMRUJWSRAEBKJLY-IVDZQTEMSA-N
MW422.89 g/mol
LogP3.25
Rot. Bonds2

About tert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 118572206) has the molecular formula C20H24ClFN4O3 and a molecular weight of 422.89 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID118572206
Molecular FormulaC20H24ClFN4O3
Molecular Weight422.89 g/mol
Exact Mass422.15
IUPAC Nametert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC[C@H](N)c1nc2c(F)ccc(Cl)c2c(=O)n1C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C20H24ClFN4O3/c1-9(23)17-24-15-13(22)6-5-12(21)14(15)18(27)26(17)16-10-7-25(8-11(10)16)19(28)29-20(2,3)4/h5-6,9-11,16H,7-8,23H2,1-4H3/t9-,10-,11+,16?/m0/s1
InChIKeyMRUJWSRAEBKJLY-IVDZQTEMSA-N
XLogP3.25
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-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 4-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572131
tert-butyl (1R,5S)-6-[2-[(S)-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 118572452
tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572426
tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572202
tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate
CID 140626344
tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate
CID 154441395
tert-butyl 3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 66715325
tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 170903499
tert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 170340767
tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 118574036
tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 90236466
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 118572206) is tert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is C[C@H](N)c1nc2c(F)ccc(Cl)c2c(=O)n1C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12.
What is the InChIKey of tert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is MRUJWSRAEBKJLY-IVDZQTEMSA-N. The full InChI is InChI=1S/C20H24ClFN4O3/c1-9(23)17-24-15-13(22)6-5-12(21)14(15)18(27)26(17)16-10-7-25(8-11(10)16)19(28)29-20(2,3)4/h5-6,9-11,16H,7-8,23H2,1-4H3/t9-,10-,11+,16?/m0/s1.
What are the key properties of tert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 422.89 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 118572206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).