7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C28H30FN3O3 — CID 129103314

IUPAC7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(CCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C28H30FN3O3/c29-22-6-7-23-25(17-22)35-30-27(23)18-9-13-31(14-10-18)11-2-4-24(33)21-15-19-3-1-12-32-26(34)8-5-20(16-21)28(19)32/h6-7,15-18H,1-5,8-14H2
InChIKeyXFIZVBIFOVFBPT-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.03
Rot. Bonds6

About 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 129103314) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID129103314
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(CCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C28H30FN3O3/c29-22-6-7-23-25(17-22)35-30-27(23)18-9-13-31(14-10-18)11-2-4-24(33)21-15-19-3-1-12-32-26(34)8-5-20(16-21)28(19)32/h6-7,15-18H,1-5,8-14H2
InChIKeyXFIZVBIFOVFBPT-UHFFFAOYSA-N
XLogP5.03
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one with MolForge

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Related Compounds

CID 5073
CID 5073
CID 172972
CID 172972
CID 10318177
CID 10318177
CID 135401162
CID 135401162
CID 129103161
CID 129103161
CID 129103315
CID 129103315
CID 129103318
CID 129103318
CID 3073076
CID 3073076
CID 44404422
CID 44404422
CID 44404453
CID 44404453
CID 44404456
CID 44404456
CID 136086812
CID 136086812

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 129103314) is 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C(CCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2.
What is the InChIKey of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is XFIZVBIFOVFBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c29-22-6-7-23-25(17-22)35-30-27(23)18-9-13-31(14-10-18)11-2-4-24(33)21-15-19-3-1-12-32-26(34)8-5-20(16-21)28(19)32/h6-7,15-18H,1-5,8-14H2.
What are the key properties of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 475.56 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 129103314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).