methyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate

C30H27F5N4O3 — CID 58941065

IUPACmethyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2cccc(F)c2N=C(N2CCN3c4ccc(F)cc4CC3C2)N1c1cc(C(F)(F)F)ccc1OC
InChIInChI=1S/C30H27F5N4O3/c1-41-26-9-6-18(30(33,34)35)14-25(26)39-24(15-27(40)42-2)21-4-3-5-22(32)28(21)36-29(39)37-10-11-38-20(16-37)13-17-12-19(31)7-8-23(17)38/h3-9,12,14,20,24H,10-11,13,15-16H2,1-2H3
InChIKeyCTYKKQGQZYRQIJ-UHFFFAOYSA-N
MW586.56 g/mol
LogP5.85
Rot. Bonds4

About methyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate

methyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate (PubChem CID 58941065) has the molecular formula C30H27F5N4O3 and a molecular weight of 586.56 g/mol. Its IUPAC name is methyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
PubChem CID58941065
Molecular FormulaC30H27F5N4O3
Molecular Weight586.56 g/mol
Exact Mass586.20
IUPAC Namemethyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2cccc(F)c2N=C(N2CCN3c4ccc(F)cc4CC3C2)N1c1cc(C(F)(F)F)ccc1OC
InChIInChI=1S/C30H27F5N4O3/c1-41-26-9-6-18(30(33,34)35)14-25(26)39-24(15-27(40)42-2)21-4-3-5-22(32)28(21)36-29(39)37-10-11-38-20(16-37)13-17-12-19(31)7-8-23(17)38/h3-9,12,14,20,24H,10-11,13,15-16H2,1-2H3
InChIKeyCTYKKQGQZYRQIJ-UHFFFAOYSA-N
XLogP5.85
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate (CID 58941065) is methyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate is COC(=O)CC1c2cccc(F)c2N=C(N2CCN3c4ccc(F)cc4CC3C2)N1c1cc(C(F)(F)F)ccc1OC.
What is the InChIKey of methyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?
The InChIKey is CTYKKQGQZYRQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N4O3/c1-41-26-9-6-18(30(33,34)35)14-25(26)39-24(15-27(40)42-2)21-4-3-5-22(32)28(21)36-29(39)37-10-11-38-20(16-37)13-17-12-19(31)7-8-23(17)38/h3-9,12,14,20,24H,10-11,13,15-16H2,1-2H3.
What are the key properties of methyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?
methyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate has a molecular weight of 586.56 g/mol, XLogP of 5.85, 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-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate is sourced from PubChem (CID 58941065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).