tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate

C22H23ClFN3O3 — CID 140645682

About tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate (PubChem CID 140645682) has the molecular formula C22H23ClFN3O3 and a molecular weight of 431.90 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
• PubChem CID: 140645682
• Molecular Formula: C22H23ClFN3O3
• Molecular Weight: 431.90 g/mol
• Exact Mass: 431.14
• IUPAC Name: tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
• SMILES: Cc1ccc(F)cc1-n1c([C@H](C)NC(=O)OC(C)(C)C)nc2cccc(Cl)c2c1=O
• InChI: InChI=1S/C22H23ClFN3O3/c1-12-9-10-14(24)11-17(12)27-19(13(2)25-21(29)30-22(3,4)5)26-16-8-6-7-15(23)18(16)20(27)28/h6-11,13H,1-5H3,(H,25,29)/t13-/m0/s1
• InChIKey: JJJVUNJSSRRSTA-ZDUSSCGKSA-N
• XLogP: 5.07
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.90
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate (CID 140645682) is tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate is Cc1ccc(F)cc1-n1c([C@H](C)NC(=O)OC(C)(C)C)nc2cccc(Cl)c2c1=O.

What is the InChIKey of tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?

The InChIKey is JJJVUNJSSRRSTA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c1-12-9-10-14(24)11-17(12)27-19(13(2)25-21(29)30-22(3,4)5)26-16-8-6-7-15(23)18(16)20(27)28/h6-11,13H,1-5H3,(H,25,29)/t13-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?

tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate has a molecular weight of 431.90 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 140645682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).