[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone

C26H21ClF2N2O — CID 147951221

IUPAC[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)ccc1F)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C26H21ClF2N2O/c27-19-5-7-21-18(14-19)4-3-17-2-1-11-30-25(17)24(21)16-9-12-31(13-10-16)26(32)22-15-20(28)6-8-23(22)29/h1-2,5-8,11,14-15H,3-4,9-10,12-13H2
InChIKeyINQLSFDKDUYSTQ-UHFFFAOYSA-N
MW450.92 g/mol
LogP5.85
Rot. Bonds1

About [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone

[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone (PubChem CID 147951221) has the molecular formula C26H21ClF2N2O and a molecular weight of 450.92 g/mol. Its IUPAC name is [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone
PubChem CID147951221
Molecular FormulaC26H21ClF2N2O
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)ccc1F)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C26H21ClF2N2O/c27-19-5-7-21-18(14-19)4-3-17-2-1-11-30-25(17)24(21)16-9-12-31(13-10-16)26(32)22-15-20(28)6-8-23(22)29/h1-2,5-8,11,14-15H,3-4,9-10,12-13H2
InChIKeyINQLSFDKDUYSTQ-UHFFFAOYSA-N
XLogP5.85
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone with MolForge

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Related Compounds

[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(furan-2-yl)methanone
CID 67715250
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbohydrazide
CID 171109565
methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 18337336
[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(4-nitrophenyl)methanone
CID 163956633
(2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 118729362
S-ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate
CID 14554128
[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone
CID 20659958
CID 89157201
CID 89157201
pyrrolidin-1-ylmethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 170271657
ethyl 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetate
CID 14554126
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 18715431
(4-methylpiperazin-1-yl)methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 170271718

Frequently Asked Questions

What is the IUPAC name of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone?
The IUPAC name of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone (CID 147951221) is [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone.
What is the SMILES notation for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone?
The canonical SMILES for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone is O=C(c1cc(F)ccc1F)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone?
The InChIKey is INQLSFDKDUYSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N2O/c27-19-5-7-21-18(14-19)4-3-17-2-1-11-30-25(17)24(21)16-9-12-31(13-10-16)26(32)22-15-20(28)6-8-23(22)29/h1-2,5-8,11,14-15H,3-4,9-10,12-13H2.
What are the key properties of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone?
[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone has a molecular weight of 450.92 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone is sourced from PubChem (CID 147951221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).