1-[(1S,5R)-8-(3-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethylideneamino)propan-1-one

C24H24FN5O — CID 166003358

IUPAC1-[(1S,5R)-8-(3-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethylideneamino)propan-1-one
SMILESO=C(CC/N=C/c1cccc2ncccc12)N1C[C@H]2CC[C@@H](C1)N2c1ccncc1F
InChIInChI=1S/C24H24FN5O/c25-21-14-27-11-8-23(21)30-18-6-7-19(30)16-29(15-18)24(31)9-12-26-13-17-3-1-5-22-20(17)4-2-10-28-22/h1-5,8,10-11,13-14,18-19H,6-7,9,12,15-16H2/b26-13+/t18-,19+
InChIKeyHYKSHMMWDAODNN-UHNDXMDJSA-N
MW417.49 g/mol
LogP3.46
Rot. Bonds5

About 1-[(1S,5R)-8-(3-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethylideneamino)propan-1-one

1-[(1S,5R)-8-(3-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethylideneamino)propan-1-one (PubChem CID 166003358) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-[(1S,5R)-8-(3-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethylideneamino)propan-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-8-(3-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethylideneamino)propan-1-one
PubChem CID166003358
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name1-[(1S,5R)-8-(3-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethylideneamino)propan-1-one
SMILESO=C(CC/N=C/c1cccc2ncccc12)N1C[C@H]2CC[C@@H](C1)N2c1ccncc1F
InChIInChI=1S/C24H24FN5O/c25-21-14-27-11-8-23(21)30-18-6-7-19(30)16-29(15-18)24(31)9-12-26-13-17-3-1-5-22-20(17)4-2-10-28-22/h1-5,8,10-11,13-14,18-19H,6-7,9,12,15-16H2/b26-13+/t18-,19+
InChIKeyHYKSHMMWDAODNN-UHNDXMDJSA-N
XLogP3.46
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[(1S,5R)-8-(3-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethylideneamino)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-8-(3-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethylideneamino)propan-1-one?
The IUPAC name of 1-[(1S,5R)-8-(3-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethylideneamino)propan-1-one (CID 166003358) is 1-[(1S,5R)-8-(3-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethylideneamino)propan-1-one.
What is the SMILES notation for 1-[(1S,5R)-8-(3-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethylideneamino)propan-1-one?
The canonical SMILES for 1-[(1S,5R)-8-(3-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethylideneamino)propan-1-one is O=C(CC/N=C/c1cccc2ncccc12)N1C[C@H]2CC[C@@H](C1)N2c1ccncc1F.
What is the InChIKey of 1-[(1S,5R)-8-(3-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethylideneamino)propan-1-one?
The InChIKey is HYKSHMMWDAODNN-UHNDXMDJSA-N. The full InChI is InChI=1S/C24H24FN5O/c25-21-14-27-11-8-23(21)30-18-6-7-19(30)16-29(15-18)24(31)9-12-26-13-17-3-1-5-22-20(17)4-2-10-28-22/h1-5,8,10-11,13-14,18-19H,6-7,9,12,15-16H2/b26-13+/t18-,19+.
What are the key properties of 1-[(1S,5R)-8-(3-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethylideneamino)propan-1-one?
1-[(1S,5R)-8-(3-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethylideneamino)propan-1-one has a molecular weight of 417.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-8-(3-fluoro-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethylideneamino)propan-1-one is sourced from PubChem (CID 166003358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).