13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

C41H40Cl2F2N4O2 — CID 159209088

IUPAC13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(F)cnc32)CC1.Fc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCNCC1
InChIInChI=1S/C22H22ClFN2O2.C19H18ClFN2/c1-2-28-22(27)26-9-7-14(8-10-26)20-19-6-5-17(23)11-15(19)3-4-16-12-18(24)13-25-21(16)20;20-15-3-4-17-13(9-15)1-2-14-10-16(21)11-23-19(14)18(17)12-5-7-22-8-6-12/h5-6,11-13H,2-4,7-10H2,1H3;3-4,9-11,22H,1-2,5-8H2
InChIKeyKQGKXKBPOOTYMM-UHFFFAOYSA-N
MW729.70 g/mol
LogP9.18
Rot. Bonds1

About 13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (PubChem CID 159209088) has the molecular formula C41H40Cl2F2N4O2 and a molecular weight of 729.70 g/mol. Its IUPAC name is 13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Name13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
PubChem CID159209088
Molecular FormulaC41H40Cl2F2N4O2
Molecular Weight729.70 g/mol
Exact Mass728.25
IUPAC Name13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(F)cnc32)CC1.Fc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCNCC1
InChIInChI=1S/C22H22ClFN2O2.C19H18ClFN2/c1-2-28-22(27)26-9-7-14(8-10-26)20-19-6-5-17(23)11-15(19)3-4-16-12-18(24)13-25-21(16)20;20-15-3-4-17-13(9-15)1-2-14-10-16(21)11-23-19(14)18(17)12-5-7-22-8-6-12/h5-6,11-13H,2-4,7-10H2,1H3;3-4,9-11,22H,1-2,5-8H2
InChIKeyKQGKXKBPOOTYMM-UHFFFAOYSA-N
XLogP9.18
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.70
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The IUPAC name of 13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (CID 159209088) is 13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.
What is the SMILES notation for 13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The canonical SMILES for 13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(F)cnc32)CC1.Fc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCNCC1.
What is the InChIKey of 13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The InChIKey is KQGKXKBPOOTYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2.C19H18ClFN2/c1-2-28-22(27)26-9-7-14(8-10-26)20-19-6-5-17(23)11-15(19)3-4-16-12-18(24)13-25-21(16)20;20-15-3-4-17-13(9-15)1-2-14-10-16(21)11-23-19(14)18(17)12-5-7-22-8-6-12/h5-6,11-13H,2-4,7-10H2,1H3;3-4,9-11,22H,1-2,5-8H2.
What are the key properties of 13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate has a molecular weight of 729.70 g/mol, XLogP of 9.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-6-fluoro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 159209088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).