6-[(E)-3-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C23H21Cl2N3O2 — CID 71262394

IUPAC6-[(E)-3-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CC=C(c4cccc(Cl)c4Cl)CCC3)cnc2N1
InChIInChI=1S/C23H21Cl2N3O2/c24-19-5-1-4-18(22(19)25)16-3-2-11-28(12-10-16)21(30)9-6-15-13-17-7-8-20(29)27-23(17)26-14-15/h1,4-6,9-10,13-14H,2-3,7-8,11-12H2,(H,26,27,29)/b9-6+
InChIKeyIZXABBJDJXKOGJ-RMKNXTFCSA-N
MW442.35 g/mol
LogP4.99
Rot. Bonds3

About 6-[(E)-3-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 71262394) has the molecular formula C23H21Cl2N3O2 and a molecular weight of 442.35 g/mol. Its IUPAC name is 6-[(E)-3-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID71262394
Molecular FormulaC23H21Cl2N3O2
Molecular Weight442.35 g/mol
Exact Mass441.10
IUPAC Name6-[(E)-3-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CC=C(c4cccc(Cl)c4Cl)CCC3)cnc2N1
InChIInChI=1S/C23H21Cl2N3O2/c24-19-5-1-4-18(22(19)25)16-3-2-11-28(12-10-16)21(30)9-6-15-13-17-7-8-20(29)27-23(17)26-14-15/h1,4-6,9-10,13-14H,2-3,7-8,11-12H2,(H,26,27,29)/b9-6+
InChIKeyIZXABBJDJXKOGJ-RMKNXTFCSA-N
XLogP4.99
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 71262394) is 6-[(E)-3-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(/C=C/C(=O)N3CC=C(c4cccc(Cl)c4Cl)CCC3)cnc2N1.
What is the InChIKey of 6-[(E)-3-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is IZXABBJDJXKOGJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H21Cl2N3O2/c24-19-5-1-4-18(22(19)25)16-3-2-11-28(12-10-16)21(30)9-6-15-13-17-7-8-20(29)27-23(17)26-14-15/h1,4-6,9-10,13-14H,2-3,7-8,11-12H2,(H,26,27,29)/b9-6+.
What are the key properties of 6-[(E)-3-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 442.35 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 71262394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).