tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-8-fluoro-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate

C28H33F3N4O3 — CID 140810063

About tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-8-fluoro-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-8-fluoro-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate (PubChem CID 140810063) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-8-fluoro-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-8-fluoro-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate
• PubChem CID: 140810063
• Molecular Formula: C28H33F3N4O3
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.25
• IUPAC Name: tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-8-fluoro-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)c1nc2c(F)ccc(CCCN3CCC(F)(F)C3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H33F3N4O3/c1-18(32-26(37)38-27(2,3)4)24-33-23-21(29)13-12-19(9-8-15-34-16-14-28(30,31)17-34)22(23)25(36)35(24)20-10-6-5-7-11-20/h5-7,10-13,18H,8-9,14-17H2,1-4H3,(H,32,37)/t18-/m0/s1
• InChIKey: NXPALYPDWDQMPF-SFHVURJKSA-N
• XLogP: 5.38
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-8-fluoro-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-8-fluoro-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate (CID 140810063) is tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-8-fluoro-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-8-fluoro-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-8-fluoro-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1nc2c(F)ccc(CCCN3CCC(F)(F)C3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-8-fluoro-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate?

The InChIKey is NXPALYPDWDQMPF-SFHVURJKSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-18(32-26(37)38-27(2,3)4)24-33-23-21(29)13-12-19(9-8-15-34-16-14-28(30,31)17-34)22(23)25(36)35(24)20-10-6-5-7-11-20/h5-7,10-13,18H,8-9,14-17H2,1-4H3,(H,32,37)/t18-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-8-fluoro-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate?

tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-8-fluoro-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate has a molecular weight of 530.59 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-8-fluoro-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 140810063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).