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

C17H16FN7O2 — CID 66503301

IUPACmethyl 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
SMILESCCCc1nc2nnc3c(CC(=O)OC)nn(-c4ccc(F)cc4)c3n2n1
InChIInChI=1S/C17H16FN7O2/c1-3-4-13-19-17-21-20-15-12(9-14(26)27-2)22-24(16(15)25(17)23-13)11-7-5-10(18)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyDCEUWMCYEUYXCZ-UHFFFAOYSA-N
MW369.36 g/mol
LogP1.67
Rot. Bonds5

About 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

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 (PubChem CID 66503301) has the molecular formula C17H16FN7O2 and a molecular weight of 369.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID66503301
Molecular FormulaC17H16FN7O2
Molecular Weight369.36 g/mol
Exact Mass369.13
IUPAC Namemethyl 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
SMILESCCCc1nc2nnc3c(CC(=O)OC)nn(-c4ccc(F)cc4)c3n2n1
InChIInChI=1S/C17H16FN7O2/c1-3-4-13-19-17-21-20-15-12(9-14(26)27-2)22-24(16(15)25(17)23-13)11-7-5-10(18)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyDCEUWMCYEUYXCZ-UHFFFAOYSA-N
XLogP1.67
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-(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-(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-[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-[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-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-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-[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-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-[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-(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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nc2nnc3c(CC(=O)OC)nn(-c4ccc(F)cc4)c3n2n1.
What is the InChIKey of 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?
The InChIKey is DCEUWMCYEUYXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN7O2/c1-3-4-13-19-17-21-20-15-12(9-14(26)27-2)22-24(16(15)25(17)23-13)11-7-5-10(18)6-8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 369.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66503301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).