methyl 2-[8-fluoro-2-(8-methyl-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate

C30H26F4N4O2 — CID 91423727

About methyl 2-[8-fluoro-2-(8-methyl-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate

methyl 2-[8-fluoro-2-(8-methyl-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate (PubChem CID 91423727) has the molecular formula C30H26F4N4O2 and a molecular weight of 550.56 g/mol. Its IUPAC name is methyl 2-[8-fluoro-2-(8-methyl-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[8-fluoro-2-(8-methyl-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
• PubChem CID: 91423727
• Molecular Formula: C30H26F4N4O2
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.20
• IUPAC Name: methyl 2-[8-fluoro-2-(8-methyl-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
• SMILES: COC(=O)CC1c2cccc(F)c2N=C(N2C=C3C=C4C=C(C)C=CC4N3CC2)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H26F4N4O2/c1-18-9-10-25-19(13-18)14-22-17-36(11-12-37(22)25)29-35-28-23(7-4-8-24(28)31)26(16-27(39)40-2)38(29)21-6-3-5-20(15-21)30(32,33)34/h3-10,13-15,17,25-26H,11-12,16H2,1-2H3
• InChIKey: BXCFZAJDOPLLSA-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 48.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-fluoro-2-(8-methyl-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?

The IUPAC name of methyl 2-[8-fluoro-2-(8-methyl-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate (CID 91423727) is methyl 2-[8-fluoro-2-(8-methyl-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate.

What is the SMILES notation for methyl 2-[8-fluoro-2-(8-methyl-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?

The canonical SMILES for methyl 2-[8-fluoro-2-(8-methyl-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate is COC(=O)CC1c2cccc(F)c2N=C(N2C=C3C=C4C=C(C)C=CC4N3CC2)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of methyl 2-[8-fluoro-2-(8-methyl-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?

The InChIKey is BXCFZAJDOPLLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N4O2/c1-18-9-10-25-19(13-18)14-22-17-36(11-12-37(22)25)29-35-28-23(7-4-8-24(28)31)26(16-27(39)40-2)38(29)21-6-3-5-20(15-21)30(32,33)34/h3-10,13-15,17,25-26H,11-12,16H2,1-2H3.

What are the key properties of methyl 2-[8-fluoro-2-(8-methyl-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?

methyl 2-[8-fluoro-2-(8-methyl-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate has a molecular weight of 550.56 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[8-fluoro-2-(8-methyl-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate is sourced from PubChem (CID 91423727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).