6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C22H24N4O2 — CID 71262297

IUPAC6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CCCN(c4ccccc4)CC3)cnc2N1
InChIInChI=1S/C22H24N4O2/c27-20-9-8-18-15-17(16-23-22(18)24-20)7-10-21(28)26-12-4-11-25(13-14-26)19-5-2-1-3-6-19/h1-3,5-7,10,15-16H,4,8-9,11-14H2,(H,23,24,27)/b10-7+
InChIKeyZPALTWZPMARMKC-JXMROGBWSA-N
MW376.46 g/mol
LogP2.72
Rot. Bonds3

About 6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 71262297) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID71262297
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CCCN(c4ccccc4)CC3)cnc2N1
InChIInChI=1S/C22H24N4O2/c27-20-9-8-18-15-17(16-23-22(18)24-20)7-10-21(28)26-12-4-11-25(13-14-26)19-5-2-1-3-6-19/h1-3,5-7,10,15-16H,4,8-9,11-14H2,(H,23,24,27)/b10-7+
InChIKeyZPALTWZPMARMKC-JXMROGBWSA-N
XLogP2.72
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(azetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926898
(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;6-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;hydrochloride
CID 161019761
6-[(E)-3-(4-methyl-4-phenylazepan-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262284
6-[3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926941
6-[3-[4-(3-hydroxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 78056430
but-2-ene;ethane;6-[(E)-3-oxo-3-(4-phenoxypiperidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 144525774
6-[3-[(3aS,6aR)-2-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 123396962
6-[(E)-3-[(3aS,6aR)-2-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262306
6-[(E)-3-[(3aS,6aR)-2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262319
6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71261710
6-[(E)-3-(1,3,4,5,5a,10a-hexahydro-[1]benzofuro[2,3-c]azepin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 176873849
6-[(E)-3-[(3aR,6aS)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ium-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 138374205

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 71262297) is 6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(/C=C/C(=O)N3CCCN(c4ccccc4)CC3)cnc2N1.
What is the InChIKey of 6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is ZPALTWZPMARMKC-JXMROGBWSA-N. The full InChI is InChI=1S/C22H24N4O2/c27-20-9-8-18-15-17(16-23-22(18)24-20)7-10-21(28)26-12-4-11-25(13-14-26)19-5-2-1-3-6-19/h1-3,5-7,10,15-16H,4,8-9,11-14H2,(H,23,24,27)/b10-7+.
What are the key properties of 6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 376.46 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 71262297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).