methyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate

C21H14ClFN6O2 — CID 66503267

IUPACmethyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
SMILESCOC(=O)Cc1nn(-c2cccc(F)c2)c2c1nnc1c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C21H14ClFN6O2/c1-31-18(30)10-17-19-21(28(27-17)15-4-2-3-14(23)9-15)29-20(26-25-19)16(11-24-29)12-5-7-13(22)8-6-12/h2-9,11H,10H2,1H3
InChIKeyIVOAHZGDWDYLIU-UHFFFAOYSA-N
MW436.83 g/mol
LogP3.64
Rot. Bonds4

About methyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate

methyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate (PubChem CID 66503267) has the molecular formula C21H14ClFN6O2 and a molecular weight of 436.83 g/mol. Its IUPAC name is methyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
PubChem CID66503267
Molecular FormulaC21H14ClFN6O2
Molecular Weight436.83 g/mol
Exact Mass436.09
IUPAC Namemethyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
SMILESCOC(=O)Cc1nn(-c2cccc(F)c2)c2c1nnc1c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C21H14ClFN6O2/c1-31-18(30)10-17-19-21(28(27-17)15-4-2-3-14(23)9-15)29-20(26-25-19)16(11-24-29)12-5-7-13(22)8-6-12/h2-9,11H,10H2,1H3
InChIKeyIVOAHZGDWDYLIU-UHFFFAOYSA-N
XLogP3.64
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate with MolForge

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Related Compounds

methyl 2-[10-(4-chlorophenyl)-3-phenyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503002
methyl 2-[10-(4-fluorophenyl)-3-phenyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66502993
methyl 2-[3-(3-fluorophenyl)-11-(methoxymethyl)-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503258
methyl 2-[3-(3-fluorophenyl)-11-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503273
methyl 2-[3,10-bis(4-chlorophenyl)-11-ethyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503261
methyl 2-[3-(3-fluorophenyl)-11-prop-2-enylsulfanyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503314
methyl 2-[10-(4-fluorophenyl)-3-(4-methoxyphenyl)-11-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503766
methyl 2-[3-(4-fluorophenyl)-11-propyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503301
methyl 2-(3-phenyl-11-propyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate
CID 66503008
methyl 2-[3-(4-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66502557
methyl 2-[3-(4-methoxyphenyl)-11-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66502542
2-[1-(3-fluorophenyl)-5-methoxypyrazol-4-yl]acetic acid
CID 115069042

Frequently Asked Questions

What is the IUPAC name of methyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?
The IUPAC name of methyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate (CID 66503267) is methyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate.
What is the SMILES notation for methyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?
The canonical SMILES for methyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate is COC(=O)Cc1nn(-c2cccc(F)c2)c2c1nnc1c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of methyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?
The InChIKey is IVOAHZGDWDYLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN6O2/c1-31-18(30)10-17-19-21(28(27-17)15-4-2-3-14(23)9-15)29-20(26-25-19)16(11-24-29)12-5-7-13(22)8-6-12/h2-9,11H,10H2,1H3.
What are the key properties of methyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?
methyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate has a molecular weight of 436.83 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate is sourced from PubChem (CID 66503267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).