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

C27H28FN3O3 — CID 129103257

IUPAC7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(CCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C27H28FN3O3/c28-21-4-5-22-24(16-21)34-29-26(22)17-7-11-30(12-8-17)13-9-23(32)20-14-18-2-1-10-31-25(33)6-3-19(15-20)27(18)31/h4-5,14-17H,1-3,6-13H2
InChIKeyGBQJCMTWZANREL-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.64
Rot. Bonds5

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

7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 129103257) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID129103257
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Name7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(CCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C27H28FN3O3/c28-21-4-5-22-24(16-21)34-29-26(22)17-7-11-30(12-8-17)13-9-23(32)20-14-18-2-1-10-31-25(33)6-3-19(15-20)27(18)31/h4-5,14-17H,1-3,6-13H2
InChIKeyGBQJCMTWZANREL-UHFFFAOYSA-N
XLogP4.64
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 129103257) is 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C(CCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2.
What is the InChIKey of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is GBQJCMTWZANREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c28-21-4-5-22-24(16-21)34-29-26(22)17-7-11-30(12-8-17)13-9-23(32)20-14-18-2-1-10-31-25(33)6-3-19(15-20)27(18)31/h4-5,14-17H,1-3,6-13H2.
What are the key properties of 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 461.54 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 129103257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).