ethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C43H47FN4O2 — CID 158182660

IUPACethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCCOC(=O)N1CCC(=C2c3cc(C)ccc3CCc3cccnc32)CC1.CN1CCC(=C2c3cc(F)ccc3CCc3cccnc32)CC1
InChIInChI=1S/C23H26N2O2.C20H21FN2/c1-3-27-23(26)25-13-10-18(11-14-25)21-20-15-16(2)6-7-17(20)8-9-19-5-4-12-24-22(19)21;1-23-11-8-15(9-12-23)19-18-13-17(21)7-6-14(18)4-5-16-3-2-10-22-20(16)19/h4-7,12,15H,3,8-11,13-14H2,1-2H3;2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
InChIKeyFYTZYRUKKKKHNI-UHFFFAOYSA-N
MW670.87 g/mol
LogP8.39
Rot. Bonds1

About ethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

ethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 158182660) has the molecular formula C43H47FN4O2 and a molecular weight of 670.87 g/mol. Its IUPAC name is ethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Nameethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID158182660
Molecular FormulaC43H47FN4O2
Molecular Weight670.87 g/mol
Exact Mass670.37
IUPAC Nameethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCCOC(=O)N1CCC(=C2c3cc(C)ccc3CCc3cccnc32)CC1.CN1CCC(=C2c3cc(F)ccc3CCc3cccnc32)CC1
InChIInChI=1S/C23H26N2O2.C20H21FN2/c1-3-27-23(26)25-13-10-18(11-14-25)21-20-15-16(2)6-7-17(20)8-9-19-5-4-12-24-22(19)21;1-23-11-8-15(9-12-23)19-18-13-17(21)7-6-14(18)4-5-16-3-2-10-22-20(16)19/h4-7,12,15H,3,8-11,13-14H2,1-2H3;2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
InChIKeyFYTZYRUKKKKHNI-UHFFFAOYSA-N
XLogP8.39
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.87
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of ethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 158182660) is ethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for ethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for ethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is CCOC(=O)N1CCC(=C2c3cc(C)ccc3CCc3cccnc32)CC1.CN1CCC(=C2c3cc(F)ccc3CCc3cccnc32)CC1.
What is the InChIKey of ethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is FYTZYRUKKKKHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2.C20H21FN2/c1-3-27-23(26)25-13-10-18(11-14-25)21-20-15-16(2)6-7-17(20)8-9-19-5-4-12-24-22(19)21;1-23-11-8-15(9-12-23)19-18-13-17(21)7-6-14(18)4-5-16-3-2-10-22-20(16)19/h4-7,12,15H,3,8-11,13-14H2,1-2H3;2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3.
What are the key properties of ethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
ethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 670.87 g/mol, XLogP of 8.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 158182660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).