[2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate

C27H34FN3O3 — CID 174569265

IUPAC[2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate
SMILESCC(=O)Oc1cc2c3c(c1)OCC(C)(C)N3C(CN1CCC(CCc3ccc(F)cc3)CC1)N2
InChIInChI=1S/C27H34FN3O3/c1-18(32)34-22-14-23-26-24(15-22)33-17-27(2,3)31(26)25(29-23)16-30-12-10-20(11-13-30)5-4-19-6-8-21(28)9-7-19/h6-9,14-15,20,25,29H,4-5,10-13,16-17H2,1-3H3
InChIKeyRTMJIBOLWRVOAD-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.82
Rot. Bonds6

About [2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate

[2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate (PubChem CID 174569265) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is [2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate.

Molecular Properties

Compound Name[2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate
PubChem CID174569265
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name[2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate
SMILESCC(=O)Oc1cc2c3c(c1)OCC(C)(C)N3C(CN1CCC(CCc3ccc(F)cc3)CC1)N2
InChIInChI=1S/C27H34FN3O3/c1-18(32)34-22-14-23-26-24(15-22)33-17-27(2,3)31(26)25(29-23)16-30-12-10-20(11-13-30)5-4-19-6-8-21(28)9-7-19/h6-9,14-15,20,25,29H,4-5,10-13,16-17H2,1-3H3
InChIKeyRTMJIBOLWRVOAD-UHFFFAOYSA-N
XLogP4.82
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate with MolForge

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Related Compounds

6-chloro-2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 174554724
1-(1,3-benzodioxol-5-yl)-3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]urea
CID 22430469
4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine
CID 46086764
1-(4-fluorophenyl)-3-(4-propylpiperidin-1-yl)propan-2-one
CID 62206992
[3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927030
1-(4-acetylpiperazin-1-yl)-2-[4-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 154803243
4-[2-(4-fluorophenyl)ethyl]piperidine;2,2,2-trifluoroacetic acid
CID 134366951
3-[2-(4-fluorophenyl)ethyl]-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperidine
CID 56862084
(3R)-3-[2-(4-fluorophenyl)ethyl]-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperidine
CID 95402385
2-(dimethylamino)-1-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 95549011
1-[4-[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]ethanone
CID 95553032
1-(cyclopropylmethyl)-4-[2-(4-fluorophenoxy)ethyl]piperidine;oxalic acid
CID 70056141

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate?
The IUPAC name of [2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate (CID 174569265) is [2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate.
What is the SMILES notation for [2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate?
The canonical SMILES for [2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate is CC(=O)Oc1cc2c3c(c1)OCC(C)(C)N3C(CN1CCC(CCc3ccc(F)cc3)CC1)N2.
What is the InChIKey of [2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate?
The InChIKey is RTMJIBOLWRVOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-18(32)34-22-14-23-26-24(15-22)33-17-27(2,3)31(26)25(29-23)16-30-12-10-20(11-13-30)5-4-19-6-8-21(28)9-7-19/h6-9,14-15,20,25,29H,4-5,10-13,16-17H2,1-3H3.
What are the key properties of [2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate?
[2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate has a molecular weight of 467.59 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate is sourced from PubChem (CID 174569265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).