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

C27H28FN3O3 — CID 129103161

IUPAC6-[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
SMILESC1CN(CCC1C2=NOC3=C2C=CC(=C3)F)CCCC(=O)C4=CC5=C6C(=C4)CCN6C(=O)CC5
InChIInChI=1S/C27H28FN3O3/c28-21-4-5-22-24(16-21)34-29-26(22)17-7-11-30(12-8-17)10-1-2-23(32)20-14-18-3-6-25(33)31-13-9-19(15-20)27(18)31/h4-5,14-17H,1-3,6-13H2
InChIKeyLFATXWJLBURBCJ-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.50
Rot. Bonds6

About 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

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 (PubChem CID 129103161) has the molecular formula C27H28FN3O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID129103161
Molecular FormulaC27H28FN3O3
Molecular Weight461.50 g/mol
Exact Mass461.21
IUPAC Name6-[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
SMILESC1CN(CCC1C2=NOC3=C2C=CC(=C3)F)CCCC(=O)C4=CC5=C6C(=C4)CCN6C(=O)CC5
InChIInChI=1S/C27H28FN3O3/c28-21-4-5-22-24(16-21)34-29-26(22)17-7-11-30(12-8-17)10-1-2-23(32)20-14-18-3-6-25(33)31-13-9-19(15-20)27(18)31/h4-5,14-17H,1-3,6-13H2
InChIKeyLFATXWJLBURBCJ-UHFFFAOYSA-N
XLogP3.50
TPSA66.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity772

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)CCCC(=O)C4=CC5=C6C(=C4)CCN6C(=O)CC5.
What is the InChIKey of 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?
The InChIKey is LFATXWJLBURBCJ-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)10-1-2-23(32)20-14-18-3-6-25(33)31-13-9-19(15-20)27(18)31/h4-5,14-17H,1-3,6-13H2.
What are the key properties of 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?
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 has a molecular weight of 461.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129103161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).