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

C31H28F4N4O3 — CID 11983911

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

methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(9-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4H-quinazolin-4-yl]acetate (PubChem CID 11983911) has the molecular formula C31H28F4N4O3 and a molecular weight of 580.58 g/mol. Its IUPAC name is methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(9-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4H-quinazolin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(9-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4H-quinazolin-4-yl]acetate
• PubChem CID: 11983911
• Molecular Formula: C31H28F4N4O3
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.21
• IUPAC Name: methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(9-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4H-quinazolin-4-yl]acetate
• SMILES: COC(=O)CC1c2cccc(F)c2N=C(N2CCn3c(cc4c(C)cccc43)C2)N1c1cc(C(F)(F)F)ccc1OC
• InChI: InChI=1S/C31H28F4N4O3/c1-18-6-4-9-24-22(18)15-20-17-37(12-13-38(20)24)30-36-29-21(7-5-8-23(29)32)25(16-28(40)42-3)39(30)26-14-19(31(33,34)35)10-11-27(26)41-2/h4-11,14-15,25H,12-13,16-17H2,1-3H3
• InChIKey: HDJHDQOATYYUTD-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 59.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(9-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4H-quinazolin-4-yl]acetate (CID 11983911) is methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(9-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4H-quinazolin-4-yl]acetate.

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

The canonical SMILES for methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(9-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4H-quinazolin-4-yl]acetate is COC(=O)CC1c2cccc(F)c2N=C(N2CCn3c(cc4c(C)cccc43)C2)N1c1cc(C(F)(F)F)ccc1OC.

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

The InChIKey is HDJHDQOATYYUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N4O3/c1-18-6-4-9-24-22(18)15-20-17-37(12-13-38(20)24)30-36-29-21(7-5-8-23(29)32)25(16-28(40)42-3)39(30)26-14-19(31(33,34)35)10-11-27(26)41-2/h4-11,14-15,25H,12-13,16-17H2,1-3H3.

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

methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(9-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4H-quinazolin-4-yl]acetate has a molecular weight of 580.58 g/mol, XLogP of 6.74, 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-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(9-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4H-quinazolin-4-yl]acetate is sourced from PubChem (CID 11983911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).