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

C25H27N3O2 — CID 71262298

IUPAC6-[(E)-3-[5-(2,5-dimethylphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1ccc(C)c(C2=CCN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)CCC2)c1
InChIInChI=1S/C25H27N3O2/c1-17-5-6-18(2)22(14-17)20-4-3-12-28(13-11-20)24(30)10-7-19-15-21-8-9-23(29)27-25(21)26-16-19/h5-7,10-11,14-16H,3-4,8-9,12-13H2,1-2H3,(H,26,27,29)/b10-7+
InChIKeyZGSDXWUCFWNAMQ-JXMROGBWSA-N
MW401.51 g/mol
LogP4.30
Rot. Bonds3

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

6-[(E)-3-[5-(2,5-dimethylphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 71262298) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 6-[(E)-3-[5-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID71262298
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name6-[(E)-3-[5-(2,5-dimethylphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1ccc(C)c(C2=CCN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)CCC2)c1
InChIInChI=1S/C25H27N3O2/c1-17-5-6-18(2)22(14-17)20-4-3-12-28(13-11-20)24(30)10-7-19-15-21-8-9-23(29)27-25(21)26-16-19/h5-7,10-11,14-16H,3-4,8-9,12-13H2,1-2H3,(H,26,27,29)/b10-7+
InChIKeyZGSDXWUCFWNAMQ-JXMROGBWSA-N
XLogP4.30
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[5-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 71262298) is 6-[(E)-3-[5-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is Cc1ccc(C)c(C2=CCN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)CCC2)c1.
What is the InChIKey of 6-[(E)-3-[5-(2,5-dimethylphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is ZGSDXWUCFWNAMQ-JXMROGBWSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-17-5-6-18(2)22(14-17)20-4-3-12-28(13-11-20)24(30)10-7-19-15-21-8-9-23(29)27-25(21)26-16-19/h5-7,10-11,14-16H,3-4,8-9,12-13H2,1-2H3,(H,26,27,29)/b10-7+.
What are the key properties of 6-[(E)-3-[5-(2,5-dimethylphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-[5-(2,5-dimethylphenyl)-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 401.51 g/mol, XLogP of 4.30, 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-(2,5-dimethylphenyl)-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 71262298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).