6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C26H26FN3O3 — CID 129103163

IUPAC6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C(CCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C26H26FN3O3/c27-20-2-3-21-23(15-20)33-28-25(21)16-5-9-29(10-6-16)11-8-22(31)19-13-17-1-4-24(32)30-12-7-18(14-19)26(17)30/h2-3,13-16H,1,4-12H2
InChIKeyBPGYRASDFSWJJG-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.25
Rot. Bonds5

About 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 129103163) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID129103163
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C(CCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C26H26FN3O3/c27-20-2-3-21-23(15-20)33-28-25(21)16-5-9-29(10-6-16)11-8-22(31)19-13-17-1-4-24(32)30-12-7-18(14-19)26(17)30/h2-3,13-16H,1,4-12H2
InChIKeyBPGYRASDFSWJJG-UHFFFAOYSA-N
XLogP4.25
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one with MolForge

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Related Compounds

Icopezil Maleate
CID 135462830
Icopezil
CID 172972
S-18327
CID 9953269
CP-126998
CID 10318177
3-(2-(1-benzylpiperidin-4-yl)ethyl)-5,6-dihydroisoxazolo[4,5-g]quinolin-7(8H)-one
CID 135401162
3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one;methanesulfonic acid
CID 18348826
6-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 129103161
6-[5-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxypentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 129103315
6-[5-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 129103318
N-(3-(2-(1-benzylpiperidin-4-yl)ethyl)benzo[d]isoxazol-6-yl)benzamide
CID 3073076
1-{8-[2-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-ethyl]-6-fluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl}-ethanone
CID 44404422
8-[2-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-ethyl]-4,6-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 44404453

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 129103163) is 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C(CCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is BPGYRASDFSWJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c27-20-2-3-21-23(15-20)33-28-25(21)16-5-9-29(10-6-16)11-8-22(31)19-13-17-1-4-24(32)30-12-7-18(14-19)26(17)30/h2-3,13-16H,1,4-12H2.
What are the key properties of 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 447.51 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 129103163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).