tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propyl]carbamic acid

C23H25F2N3O3 — CID 118276394

About tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propyl]carbamic acid

tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propyl]carbamic acid (PubChem CID 118276394) has the molecular formula C23H25F2N3O3 and a molecular weight of 429.47 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propyl]carbamic acid
• PubChem CID: 118276394
• Molecular Formula: C23H25F2N3O3
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.19
• IUPAC Name: tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propyl]carbamic acid
• SMILES: CC[C@@H](c1nc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1)N(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C23H25F2N3O3/c1-6-18(28(22(30)31)23(3,4)5)20-26-17-9-7-8-13(2)19(17)21(29)27(20)16-11-14(24)10-15(25)12-16/h7-12,18H,6H2,1-5H3,(H,30,31)/t18-/m0/s1
• InChIKey: WWBQSURYZXRIKC-SFHVURJKSA-N
• XLogP: 5.20
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propyl]carbamic acid?

The IUPAC name of tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propyl]carbamic acid (CID 118276394) is tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propyl]carbamic acid.

What is the SMILES notation for tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propyl]carbamic acid?

The canonical SMILES for tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propyl]carbamic acid is CC[C@@H](c1nc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1)N(C(=O)O)C(C)(C)C.

What is the InChIKey of tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propyl]carbamic acid?

The InChIKey is WWBQSURYZXRIKC-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25F2N3O3/c1-6-18(28(22(30)31)23(3,4)5)20-26-17-9-7-8-13(2)19(17)21(29)27(20)16-11-14(24)10-15(25)12-16/h7-12,18H,6H2,1-5H3,(H,30,31)/t18-/m0/s1.

What are the key properties of tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propyl]carbamic acid?

tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propyl]carbamic acid has a molecular weight of 429.47 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propyl]carbamic acid is sourced from PubChem (CID 118276394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).