6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C23H22FN3O2 — CID 78127976

IUPAC6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(C=CC(=O)N3CC=C(Cc4ccccc4F)CC3)cnc2N1
InChIInChI=1S/C23H22FN3O2/c24-20-4-2-1-3-18(20)13-16-9-11-27(12-10-16)22(29)8-5-17-14-19-6-7-21(28)26-23(19)25-15-17/h1-5,8-9,14-15H,6-7,10-13H2,(H,25,26,28)
InChIKeyYVEBXORDKKIWQF-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.52
Rot. Bonds4

About 6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 78127976) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID78127976
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(C=CC(=O)N3CC=C(Cc4ccccc4F)CC3)cnc2N1
InChIInChI=1S/C23H22FN3O2/c24-20-4-2-1-3-18(20)13-16-9-11-27(12-10-16)22(29)8-5-17-14-19-6-7-21(28)26-23(19)25-15-17/h1-5,8-9,14-15H,6-7,10-13H2,(H,25,26,28)
InChIKeyYVEBXORDKKIWQF-UHFFFAOYSA-N
XLogP3.52
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 78127976) is 6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(C=CC(=O)N3CC=C(Cc4ccccc4F)CC3)cnc2N1.
What is the InChIKey of 6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is YVEBXORDKKIWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c24-20-4-2-1-3-18(20)13-16-9-11-27(12-10-16)22(29)8-5-17-14-19-6-7-21(28)26-23(19)25-15-17/h1-5,8-9,14-15H,6-7,10-13H2,(H,25,26,28).
What are the key properties of 6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 391.45 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 78127976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).