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

C28H30FN3O3 — CID 129103318

IUPAC6-[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
SMILESO=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C28H30FN3O3/c29-22-5-6-23-25(17-22)35-30-27(23)18-8-12-31(13-9-18)11-2-1-3-24(33)21-15-19-4-7-26(34)32-14-10-20(16-21)28(19)32/h5-6,15-18H,1-4,7-14H2
InChIKeyACOZPXLCYUQMHS-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.03
Rot. Bonds7

About 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

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 (PubChem CID 129103318) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID129103318
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name6-[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
SMILESO=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C28H30FN3O3/c29-22-5-6-23-25(17-22)35-30-27(23)18-8-12-31(13-9-18)11-2-1-3-24(33)21-15-19-4-7-26(34)32-14-10-20(16-21)28(19)32/h5-6,15-18H,1-4,7-14H2
InChIKeyACOZPXLCYUQMHS-UHFFFAOYSA-N
XLogP5.03
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

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

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of 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?
The InChIKey is ACOZPXLCYUQMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c29-22-5-6-23-25(17-22)35-30-27(23)18-8-12-31(13-9-18)11-2-1-3-24(33)21-15-19-4-7-26(34)32-14-10-20(16-21)28(19)32/h5-6,15-18H,1-4,7-14H2.
What are the key properties of 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?
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 has a molecular weight of 475.56 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129103318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).