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

C20H14FN7O2 — CID 66503273

IUPACmethyl 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
SMILESCOC(=O)Cc1nn(-c2cccc(F)c2)c2c1nnc1nc(-c3ccccc3)nn12
InChIInChI=1S/C20H14FN7O2/c1-30-16(29)11-15-17-19(27(25-15)14-9-5-8-13(21)10-14)28-20(24-23-17)22-18(26-28)12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyVIDYDHSCBPPFAT-UHFFFAOYSA-N
MW403.38 g/mol
LogP2.38
Rot. Bonds4

About 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

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 (PubChem CID 66503273) has the molecular formula C20H14FN7O2 and a molecular weight of 403.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID66503273
Molecular FormulaC20H14FN7O2
Molecular Weight403.38 g/mol
Exact Mass403.12
IUPAC Namemethyl 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
SMILESCOC(=O)Cc1nn(-c2cccc(F)c2)c2c1nnc1nc(-c3ccccc3)nn12
InChIInChI=1S/C20H14FN7O2/c1-30-16(29)11-15-17-19(27(25-15)14-9-5-8-13(21)10-14)28-20(24-23-17)22-18(26-28)12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyVIDYDHSCBPPFAT-UHFFFAOYSA-N
XLogP2.38
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-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-(11-benzyl-3-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 66503093
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-[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
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-[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-(1,3-benzothiazol-2-yl)-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 66502599
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-[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-[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-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate
CID 43839948

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Cc1nn(-c2cccc(F)c2)c2c1nnc1nc(-c3ccccc3)nn12.
What is the InChIKey of 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?
The InChIKey is VIDYDHSCBPPFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN7O2/c1-30-16(29)11-15-17-19(27(25-15)14-9-5-8-13(21)10-14)28-20(24-23-17)22-18(26-28)12-6-3-2-4-7-12/h2-10H,11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 403.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66503273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).