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

C26H26FN3O3 — CID 129103256

IUPAC7-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(CN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C26H26FN3O3/c27-20-4-5-21-23(14-20)33-28-25(21)16-7-10-29(11-8-16)15-22(31)19-12-17-2-1-9-30-24(32)6-3-18(13-19)26(17)30/h4-5,12-14,16H,1-3,6-11,15H2
InChIKeyFDSBLWKKDJSSNF-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.25
Rot. Bonds4

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

7-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 129103256) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 7-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID129103256
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name7-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(CN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C26H26FN3O3/c27-20-4-5-21-23(14-20)33-28-25(21)16-7-10-29(11-8-16)15-22(31)19-12-17-2-1-9-30-24(32)6-3-18(13-19)26(17)30/h4-5,12-14,16H,1-3,6-11,15H2
InChIKeyFDSBLWKKDJSSNF-UHFFFAOYSA-N
XLogP4.25
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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 7-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetyl]-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-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 129103256) is 7-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C(CN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2.
What is the InChIKey of 7-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is FDSBLWKKDJSSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c27-20-4-5-21-23(14-20)33-28-25(21)16-7-10-29(11-8-16)15-22(31)19-12-17-2-1-9-30-24(32)6-3-18(13-19)26(17)30/h4-5,12-14,16H,1-3,6-11,15H2.
What are the key properties of 7-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 447.51 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 129103256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).