methyl 2-[8-fluoro-2-(9-methoxy-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate

C30H26F4N4O3 — CID 91523442

About methyl 2-[8-fluoro-2-(9-methoxy-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-(9-methoxy-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate (PubChem CID 91523442) has the molecular formula C30H26F4N4O3 and a molecular weight of 566.56 g/mol. Its IUPAC name is methyl 2-[8-fluoro-2-(9-methoxy-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-(9-methoxy-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
• PubChem CID: 91523442
• Molecular Formula: C30H26F4N4O3
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.19
• IUPAC Name: methyl 2-[8-fluoro-2-(9-methoxy-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(OC)=CC=CC4N3CC2)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H26F4N4O3/c1-40-26-11-5-10-24-22(26)15-20-17-36(12-13-37(20)24)29-35-28-21(8-4-9-23(28)31)25(16-27(39)41-2)38(29)19-7-3-6-18(14-19)30(32,33)34/h3-11,14-15,17,24-25H,12-13,16H2,1-2H3
• InChIKey: QEQBFEQPBQUULF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 57.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-fluoro-2-(9-methoxy-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-(9-methoxy-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate (CID 91523442) is methyl 2-[8-fluoro-2-(9-methoxy-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-(9-methoxy-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-(9-methoxy-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(OC)=CC=CC4N3CC2)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of methyl 2-[8-fluoro-2-(9-methoxy-4,5a-dihydro-3H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?

The InChIKey is QEQBFEQPBQUULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N4O3/c1-40-26-11-5-10-24-22(26)15-20-17-36(12-13-37(20)24)29-35-28-21(8-4-9-23(28)31)25(16-27(39)41-2)38(29)19-7-3-6-18(14-19)30(32,33)34/h3-11,14-15,17,24-25H,12-13,16H2,1-2H3.

What are the key properties of methyl 2-[8-fluoro-2-(9-methoxy-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-(9-methoxy-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 566.56 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[8-fluoro-2-(9-methoxy-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 91523442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).