tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate

C24H27FN4O3 — CID 141459076

About tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate

tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate (PubChem CID 141459076) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate
• PubChem CID: 141459076
• Molecular Formula: C24H27FN4O3
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.21
• IUPAC Name: tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate
• SMILES: CC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(F)c2c(=O)n1N1Cc2ccccc2C1
• InChI: InChI=1S/C24H27FN4O3/c1-5-18(27-23(31)32-24(2,3)4)21-26-19-12-8-11-17(25)20(19)22(30)29(21)28-13-15-9-6-7-10-16(15)14-28/h6-12,18H,5,13-14H2,1-4H3,(H,27,31)/t18-/m0/s1
• InChIKey: YPVFFTKDZMVUCH-SFHVURJKSA-N
• XLogP: 4.16
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate (CID 141459076) is tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(F)c2c(=O)n1N1Cc2ccccc2C1.

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

The InChIKey is YPVFFTKDZMVUCH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-5-18(27-23(31)32-24(2,3)4)21-26-19-12-8-11-17(25)20(19)22(30)29(21)28-13-15-9-6-7-10-16(15)14-28/h6-12,18H,5,13-14H2,1-4H3,(H,27,31)/t18-/m0/s1.

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

tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate has a molecular weight of 438.50 g/mol, XLogP of 4.16, 4 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-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate is sourced from PubChem (CID 141459076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).