3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one

C25H27FN2O3 — CID 11640406

IUPAC3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc2c(c1)C(=O)CC(CCN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIInChI=1S/C25H27FN2O3/c1-30-20-4-2-18-12-16(13-23(29)22(18)15-20)6-9-28-10-7-17(8-11-28)25-21-5-3-19(26)14-24(21)31-27-25/h2-5,14-17H,6-13H2,1H3
InChIKeyYAPZNZSHQDBMMI-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.99
Rot. Bonds5

About 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 11640406) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID11640406
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc2c(c1)C(=O)CC(CCN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIInChI=1S/C25H27FN2O3/c1-30-20-4-2-18-12-16(13-23(29)22(18)15-20)6-9-28-10-7-17(8-11-28)25-21-5-3-19(26)14-24(21)31-27-25/h2-5,14-17H,6-13H2,1H3
InChIKeyYAPZNZSHQDBMMI-UHFFFAOYSA-N
XLogP4.99
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one (CID 11640406) is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one is COc1ccc2c(c1)C(=O)CC(CCN1CCC(c3noc4cc(F)ccc34)CC1)C2.
What is the InChIKey of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is YAPZNZSHQDBMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-30-20-4-2-18-12-16(13-23(29)22(18)15-20)6-9-28-10-7-17(8-11-28)25-21-5-3-19(26)14-24(21)31-27-25/h2-5,14-17H,6-13H2,1H3.
What are the key properties of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one?
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 422.50 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 11640406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).