1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one

C24H25FN4O2 — CID 166003279

IUPAC1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one
SMILESO=C(CCOCc1cccc2cnccc12)N1C[C@H]2CC[C@@H](C1)N2c1ccc(F)cn1
InChIInChI=1S/C24H25FN4O2/c25-19-4-7-23(27-13-19)29-20-5-6-21(29)15-28(14-20)24(30)9-11-31-16-18-3-1-2-17-12-26-10-8-22(17)18/h1-4,7-8,10,12-13,20-21H,5-6,9,11,14-16H2/t20-,21+
InChIKeyQFDBUIFEHUKQMJ-OYRHEFFESA-N
MW420.49 g/mol
LogP3.56
Rot. Bonds6

About 1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one

1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one (PubChem CID 166003279) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one
PubChem CID166003279
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one
SMILESO=C(CCOCc1cccc2cnccc12)N1C[C@H]2CC[C@@H](C1)N2c1ccc(F)cn1
InChIInChI=1S/C24H25FN4O2/c25-19-4-7-23(27-13-19)29-20-5-6-21(29)15-28(14-20)24(30)9-11-31-16-18-3-1-2-17-12-26-10-8-22(17)18/h1-4,7-8,10,12-13,20-21H,5-6,9,11,14-16H2/t20-,21+
InChIKeyQFDBUIFEHUKQMJ-OYRHEFFESA-N
XLogP3.56
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
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 1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one?
The IUPAC name of 1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one (CID 166003279) is 1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one.
What is the SMILES notation for 1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one?
The canonical SMILES for 1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one is O=C(CCOCc1cccc2cnccc12)N1C[C@H]2CC[C@@H](C1)N2c1ccc(F)cn1.
What is the InChIKey of 1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one?
The InChIKey is QFDBUIFEHUKQMJ-OYRHEFFESA-N. The full InChI is InChI=1S/C24H25FN4O2/c25-19-4-7-23(27-13-19)29-20-5-6-21(29)15-28(14-20)24(30)9-11-31-16-18-3-1-2-17-12-26-10-8-22(17)18/h1-4,7-8,10,12-13,20-21H,5-6,9,11,14-16H2/t20-,21+.
What are the key properties of 1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one?
1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one has a molecular weight of 420.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one is sourced from PubChem (CID 166003279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).