(1R)-2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]-1-(8-fluoro-6-methoxyquinolin-4-yl)ethanol

C26H29F2N3O4 — CID 44536340

IUPAC(1R)-2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]-1-(8-fluoro-6-methoxyquinolin-4-yl)ethanol
SMILESCOc1cc(F)c2nccc([C@@H](O)CN3CCC(NCc4cc5c(cc4F)OCCO5)CC3)c2c1
InChIInChI=1S/C26H29F2N3O4/c1-33-18-11-20-19(2-5-29-26(20)22(28)12-18)23(32)15-31-6-3-17(4-7-31)30-14-16-10-24-25(13-21(16)27)35-9-8-34-24/h2,5,10-13,17,23,30,32H,3-4,6-9,14-15H2,1H3/t23-/m0/s1
InChIKeyKRLYMRVMMYXEOH-QHCPKHFHSA-N
MW485.53 g/mol
LogP3.58
Rot. Bonds7

About (1R)-2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]-1-(8-fluoro-6-methoxyquinolin-4-yl)ethanol

(1R)-2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]-1-(8-fluoro-6-methoxyquinolin-4-yl)ethanol (PubChem CID 44536340) has the molecular formula C26H29F2N3O4 and a molecular weight of 485.53 g/mol. Its IUPAC name is (1R)-2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]-1-(8-fluoro-6-methoxyquinolin-4-yl)ethanol.

Molecular Properties

Compound Name(1R)-2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]-1-(8-fluoro-6-methoxyquinolin-4-yl)ethanol
PubChem CID44536340
Molecular FormulaC26H29F2N3O4
Molecular Weight485.53 g/mol
Exact Mass485.21
IUPAC Name(1R)-2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]-1-(8-fluoro-6-methoxyquinolin-4-yl)ethanol
SMILESCOc1cc(F)c2nccc([C@@H](O)CN3CCC(NCc4cc5c(cc4F)OCCO5)CC3)c2c1
InChIInChI=1S/C26H29F2N3O4/c1-33-18-11-20-19(2-5-29-26(20)22(28)12-18)23(32)15-31-6-3-17(4-7-31)30-14-16-10-24-25(13-21(16)27)35-9-8-34-24/h2,5,10-13,17,23,30,32H,3-4,6-9,14-15H2,1H3/t23-/m0/s1
InChIKeyKRLYMRVMMYXEOH-QHCPKHFHSA-N
XLogP3.58
TPSA76.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]-1-(8-fluoro-6-methoxyquinolin-4-yl)ethanol?
The IUPAC name of (1R)-2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]-1-(8-fluoro-6-methoxyquinolin-4-yl)ethanol (CID 44536340) is (1R)-2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]-1-(8-fluoro-6-methoxyquinolin-4-yl)ethanol.
What is the SMILES notation for (1R)-2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]-1-(8-fluoro-6-methoxyquinolin-4-yl)ethanol?
The canonical SMILES for (1R)-2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]-1-(8-fluoro-6-methoxyquinolin-4-yl)ethanol is COc1cc(F)c2nccc([C@@H](O)CN3CCC(NCc4cc5c(cc4F)OCCO5)CC3)c2c1.
What is the InChIKey of (1R)-2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]-1-(8-fluoro-6-methoxyquinolin-4-yl)ethanol?
The InChIKey is KRLYMRVMMYXEOH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29F2N3O4/c1-33-18-11-20-19(2-5-29-26(20)22(28)12-18)23(32)15-31-6-3-17(4-7-31)30-14-16-10-24-25(13-21(16)27)35-9-8-34-24/h2,5,10-13,17,23,30,32H,3-4,6-9,14-15H2,1H3/t23-/m0/s1.
What are the key properties of (1R)-2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]-1-(8-fluoro-6-methoxyquinolin-4-yl)ethanol?
(1R)-2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]-1-(8-fluoro-6-methoxyquinolin-4-yl)ethanol has a molecular weight of 485.53 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]-1-(8-fluoro-6-methoxyquinolin-4-yl)ethanol is sourced from PubChem (CID 44536340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).