1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C21H27FN4O2 — CID 145105815

IUPAC1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCOC2)CCN(C(C)=O)C1)N1CCCc2ccc(F)cc21
InChIInChI=1S/C21H27FN4O2/c1-14(27)25-9-6-19(24-17-7-10-28-13-17)18(12-25)21(23)26-8-2-3-15-4-5-16(22)11-20(15)26/h4-5,11,17,23-24H,2-3,6-10,12-13H2,1H3/b23-21+
InChIKeyVIMROUMERRQMGQ-XTQSDGFTSA-N
MW386.47 g/mol
LogP2.44
Rot. Bonds3

About 1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 145105815) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID145105815
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCOC2)CCN(C(C)=O)C1)N1CCCc2ccc(F)cc21
InChIInChI=1S/C21H27FN4O2/c1-14(27)25-9-6-19(24-17-7-10-28-13-17)18(12-25)21(23)26-8-2-3-15-4-5-16(22)11-20(15)26/h4-5,11,17,23-24H,2-3,6-10,12-13H2,1H3/b23-21+
InChIKeyVIMROUMERRQMGQ-XTQSDGFTSA-N
XLogP2.44
TPSA68.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 145105815) is 1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2CCOC2)CCN(C(C)=O)C1)N1CCCc2ccc(F)cc21.
What is the InChIKey of 1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is VIMROUMERRQMGQ-XTQSDGFTSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-14(27)25-9-6-19(24-17-7-10-28-13-17)18(12-25)21(23)26-8-2-3-15-4-5-16(22)11-20(15)26/h4-5,11,17,23-24H,2-3,6-10,12-13H2,1H3/b23-21+.
What are the key properties of 1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 386.47 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(7-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 145105815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).