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

C24H25FN2O3 — CID 10409174

IUPAC3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc2c(c1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIInChI=1S/C24H25FN2O3/c1-29-19-3-5-20-17(12-19)10-15(11-22(20)28)14-27-8-6-16(7-9-27)24-21-4-2-18(25)13-23(21)30-26-24/h2-5,12-13,15-16H,6-11,14H2,1H3
InChIKeyOTRBXADIASNSBW-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.60
Rot. Bonds4

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

3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 10409174) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID10409174
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc2c(c1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIInChI=1S/C24H25FN2O3/c1-29-19-3-5-20-17(12-19)10-15(11-22(20)28)14-27-8-6-16(7-9-27)24-21-4-2-18(25)13-23(21)30-26-24/h2-5,12-13,15-16H,6-11,14H2,1H3
InChIKeyOTRBXADIASNSBW-UHFFFAOYSA-N
XLogP4.60
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one (CID 10409174) is 3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one is COc1ccc2c(c1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O.
What is the InChIKey of 3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is OTRBXADIASNSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-29-19-3-5-20-17(12-19)10-15(11-22(20)28)14-27-8-6-16(7-9-27)24-21-4-2-18(25)13-23(21)30-26-24/h2-5,12-13,15-16H,6-11,14H2,1H3.
What are the key properties of 3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 408.47 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 10409174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).