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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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