tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate

C24H27FN4O3 — CID 136649228

About tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 136649228) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 136649228
• Molecular Formula: C24H27FN4O3
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.21
• IUPAC Name: tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
• SMILES: Cc1ccc2c(N3CCC(NC(=O)OC(C)(C)C)C3)nc(-c3c(O)cccc3F)nc2c1
• InChI: InChI=1S/C24H27FN4O3/c1-14-8-9-16-18(12-14)27-21(20-17(25)6-5-7-19(20)30)28-22(16)29-11-10-15(13-29)26-23(31)32-24(2,3)4/h5-9,12,15,30H,10-11,13H2,1-4H3,(H,26,31)
• InChIKey: OUUXVMBSGYBECU-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate (CID 136649228) is tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate is Cc1ccc2c(N3CCC(NC(=O)OC(C)(C)C)C3)nc(-c3c(O)cccc3F)nc2c1.

What is the InChIKey of tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is OUUXVMBSGYBECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-14-8-9-16-18(12-14)27-21(20-17(25)6-5-7-19(20)30)28-22(16)29-11-10-15(13-29)26-23(31)32-24(2,3)4/h5-9,12,15,30H,10-11,13H2,1-4H3,(H,26,31).

What are the key properties of tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 438.50 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 136649228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).