methyl 2-[8-fluoro-2-(7-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate

C30H26F4N4O3 — CID 58941056

IUPACmethyl 2-[8-fluoro-2-(7-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2cccc(F)c2N=C(N2CCn3c(cc4ccc(OC)cc43)C2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H26F4N4O3/c1-40-22-10-9-18-13-21-17-36(11-12-37(21)25(18)15-22)29-35-28-23(7-4-8-24(28)31)26(16-27(39)41-2)38(29)20-6-3-5-19(14-20)30(32,33)34/h3-10,13-15,26H,11-12,16-17H2,1-2H3
InChIKeyOBGKCIIGSJXPNH-UHFFFAOYSA-N
MW566.56 g/mol
LogP6.44
Rot. Bonds4

About methyl 2-[8-fluoro-2-(7-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate

methyl 2-[8-fluoro-2-(7-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate (PubChem CID 58941056) has the molecular formula C30H26F4N4O3 and a molecular weight of 566.56 g/mol. Its IUPAC name is methyl 2-[8-fluoro-2-(7-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-fluoro-2-(7-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
PubChem CID58941056
Molecular FormulaC30H26F4N4O3
Molecular Weight566.56 g/mol
Exact Mass566.19
IUPAC Namemethyl 2-[8-fluoro-2-(7-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2cccc(F)c2N=C(N2CCn3c(cc4ccc(OC)cc43)C2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H26F4N4O3/c1-40-22-10-9-18-13-21-17-36(11-12-37(21)25(18)15-22)29-35-28-23(7-4-8-24(28)31)26(16-27(39)41-2)38(29)20-6-3-5-19(14-20)30(32,33)34/h3-10,13-15,26H,11-12,16-17H2,1-2H3
InChIKeyOBGKCIIGSJXPNH-UHFFFAOYSA-N
XLogP6.44
TPSA59.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[8-fluoro-2-(7-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate with MolForge

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Related Compounds

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
ethane;methyl 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 145116039
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
CID 175827916
CID 175827916
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
2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 154356621
methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 142891408
2-[(4S)-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 122646419
methyl 2-[7-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetate
CID 138744394
methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate
CID 58824046
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl acetate;methyl 2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 156594230
2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 89432830

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-fluoro-2-(7-methoxy-3,4-dihydro-1H-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-(7-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate (CID 58941056) is methyl 2-[8-fluoro-2-(7-methoxy-3,4-dihydro-1H-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-(7-methoxy-3,4-dihydro-1H-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-(7-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate is COC(=O)CC1c2cccc(F)c2N=C(N2CCn3c(cc4ccc(OC)cc43)C2)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[8-fluoro-2-(7-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?
The InChIKey is OBGKCIIGSJXPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N4O3/c1-40-22-10-9-18-13-21-17-36(11-12-37(21)25(18)15-22)29-35-28-23(7-4-8-24(28)31)26(16-27(39)41-2)38(29)20-6-3-5-19(14-20)30(32,33)34/h3-10,13-15,26H,11-12,16-17H2,1-2H3.
What are the key properties of methyl 2-[8-fluoro-2-(7-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?
methyl 2-[8-fluoro-2-(7-methoxy-3,4-dihydro-1H-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 6.44, 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-(7-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate is sourced from PubChem (CID 58941056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).