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

C17H14FN7O2S — CID 66503314

IUPACmethyl 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
SMILESC=CCSc1nc2nnc3c(CC(=O)OC)nn(-c4cccc(F)c4)c3n2n1
InChIInChI=1S/C17H14FN7O2S/c1-3-7-28-17-19-16-21-20-14-12(9-13(26)27-2)22-24(15(14)25(16)23-17)11-6-4-5-10(18)8-11/h3-6,8H,1,7,9H2,2H3
InChIKeyBIRVKCRBWXOBSM-UHFFFAOYSA-N
MW399.41 g/mol
LogP1.99
Rot. Bonds6

About 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

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 (PubChem CID 66503314) has the molecular formula C17H14FN7O2S and a molecular weight of 399.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID66503314
Molecular FormulaC17H14FN7O2S
Molecular Weight399.41 g/mol
Exact Mass399.09
IUPAC Namemethyl 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
SMILESC=CCSc1nc2nnc3c(CC(=O)OC)nn(-c4cccc(F)c4)c3n2n1
InChIInChI=1S/C17H14FN7O2S/c1-3-7-28-17-19-16-21-20-14-12(9-13(26)27-2)22-24(15(14)25(16)23-17)11-6-4-5-10(18)8-11/h3-6,8H,1,7,9H2,2H3
InChIKeyBIRVKCRBWXOBSM-UHFFFAOYSA-N
XLogP1.99
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 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-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-(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-[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-(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-(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
methyl 2-[11-(2-methoxyethylsulfanyl)-3-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 66503381
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-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-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 66503312
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCSc1nc2nnc3c(CC(=O)OC)nn(-c4cccc(F)c4)c3n2n1.
What is the InChIKey of 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?
The InChIKey is BIRVKCRBWXOBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN7O2S/c1-3-7-28-17-19-16-21-20-14-12(9-13(26)27-2)22-24(15(14)25(16)23-17)11-6-4-5-10(18)8-11/h3-6,8H,1,7,9H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 399.41 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66503314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).