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

C26H29FN2O4 — CID 10026871

IUPAC6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(cc1OCCCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2=O
InChIInChI=1S/C26H29FN2O4/c1-31-24-16-21-18(4-2-5-22(21)30)14-25(24)32-13-3-10-29-11-8-17(9-12-29)26-20-7-6-19(27)15-23(20)33-28-26/h6-7,14-17H,2-5,8-13H2,1H3
InChIKeyCQTCGHFYKNNGHV-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.14
Rot. Bonds7

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

6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 10026871) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID10026871
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Name6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(cc1OCCCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2=O
InChIInChI=1S/C26H29FN2O4/c1-31-24-16-21-18(4-2-5-22(21)30)14-25(24)32-13-3-10-29-11-8-17(9-12-29)26-20-7-6-19(27)15-23(20)33-28-26/h6-7,14-17H,2-5,8-13H2,1H3
InChIKeyCQTCGHFYKNNGHV-UHFFFAOYSA-N
XLogP5.14
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one (CID 10026871) is 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one is COc1cc2c(cc1OCCCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2=O.
What is the InChIKey of 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is CQTCGHFYKNNGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-31-24-16-21-18(4-2-5-22(21)30)14-25(24)32-13-3-10-29-11-8-17(9-12-29)26-20-7-6-19(27)15-23(20)33-28-26/h6-7,14-17H,2-5,8-13H2,1H3.
What are the key properties of 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one?
6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 452.53 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 10026871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).