[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone

C23H29FN4O2 — CID 118183085

IUPAC[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone
SMILESCOCCNc1ccc(C(=O)N2CCC(N3CCc4ccc(F)cc4C3)CC2)cn1
InChIInChI=1S/C23H29FN4O2/c1-30-13-9-25-22-5-3-18(15-26-22)23(29)27-11-7-21(8-12-27)28-10-6-17-2-4-20(24)14-19(17)16-28/h2-5,14-15,21H,6-13,16H2,1H3,(H,25,26)
InChIKeyBFFJXBOCOUOWKK-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.94
Rot. Bonds6

About [4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone

[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone (PubChem CID 118183085) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is [4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone
PubChem CID118183085
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone
SMILESCOCCNc1ccc(C(=O)N2CCC(N3CCc4ccc(F)cc4C3)CC2)cn1
InChIInChI=1S/C23H29FN4O2/c1-30-13-9-25-22-5-3-18(15-26-22)23(29)27-11-7-21(8-12-27)28-10-6-17-2-4-20(24)14-19(17)16-28/h2-5,14-15,21H,6-13,16H2,1H3,(H,25,26)
InChIKeyBFFJXBOCOUOWKK-UHFFFAOYSA-N
XLogP2.94
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone?
The IUPAC name of [4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone (CID 118183085) is [4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone?
The canonical SMILES for [4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone is COCCNc1ccc(C(=O)N2CCC(N3CCc4ccc(F)cc4C3)CC2)cn1.
What is the InChIKey of [4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone?
The InChIKey is BFFJXBOCOUOWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-30-13-9-25-22-5-3-18(15-26-22)23(29)27-11-7-21(8-12-27)28-10-6-17-2-4-20(24)14-19(17)16-28/h2-5,14-15,21H,6-13,16H2,1H3,(H,25,26).
What are the key properties of [4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone?
[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone has a molecular weight of 412.51 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 118183085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).