methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate

C30H33FN4O3 — CID 58824046

IUPACmethyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2cccc(F)c2N=C(N2CCN(c3cccc(C)c3)CC2)N1c1cc(C)ccc1OC
InChIInChI=1S/C30H33FN4O3/c1-20-7-5-8-22(17-20)33-13-15-34(16-14-33)30-32-29-23(9-6-10-24(29)31)25(19-28(36)38-4)35(30)26-18-21(2)11-12-27(26)37-3/h5-12,17-18,25H,13-16,19H2,1-4H3
InChIKeyHKXDJPZGFFNAPZ-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.39
Rot. Bonds5

About methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate

methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate (PubChem CID 58824046) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate
PubChem CID58824046
Molecular FormulaC30H33FN4O3
Molecular Weight516.62 g/mol
Exact Mass516.25
IUPAC Namemethyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2cccc(F)c2N=C(N2CCN(c3cccc(C)c3)CC2)N1c1cc(C)ccc1OC
InChIInChI=1S/C30H33FN4O3/c1-20-7-5-8-22(17-20)33-13-15-34(16-14-33)30-32-29-23(9-6-10-24(29)31)25(19-28(36)38-4)35(30)26-18-21(2)11-12-27(26)37-3/h5-12,17-18,25H,13-16,19H2,1-4H3
InChIKeyHKXDJPZGFFNAPZ-UHFFFAOYSA-N
XLogP5.39
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate with MolForge

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Related Compounds

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
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
2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid
CID 58824007
(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-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 18444431
CID 175827916
CID 175827916
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
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 87684629
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-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
2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 175675545
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate
CID 162541417

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate (CID 58824046) is methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate is COC(=O)CC1c2cccc(F)c2N=C(N2CCN(c3cccc(C)c3)CC2)N1c1cc(C)ccc1OC.
What is the InChIKey of methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate?
The InChIKey is HKXDJPZGFFNAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-20-7-5-8-22(17-20)33-13-15-34(16-14-33)30-32-29-23(9-6-10-24(29)31)25(19-28(36)38-4)35(30)26-18-21(2)11-12-27(26)37-3/h5-12,17-18,25H,13-16,19H2,1-4H3.
What are the key properties of methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate?
methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate has a molecular weight of 516.62 g/mol, XLogP of 5.39, 5 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-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate is sourced from PubChem (CID 58824046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).