6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C18H21N3O3 — CID 67154671

IUPAC6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCC=CCOC1CN(C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)C1
InChIInChI=1S/C18H21N3O3/c1-2-3-8-24-15-11-21(12-15)17(23)7-4-13-9-14-5-6-16(22)20-18(14)19-10-13/h2-4,7,9-10,15H,5-6,8,11-12H2,1H3,(H,19,20,22)
InChIKeyQAKGQHANERWTJB-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.78
Rot. Bonds5

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

6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 67154671) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID67154671
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCC=CCOC1CN(C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)C1
InChIInChI=1S/C18H21N3O3/c1-2-3-8-24-15-11-21(12-15)17(23)7-4-13-9-14-5-6-16(22)20-18(14)19-10-13/h2-4,7,9-10,15H,5-6,8,11-12H2,1H3,(H,19,20,22)
InChIKeyQAKGQHANERWTJB-UHFFFAOYSA-N
XLogP1.78
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(E)-3-[3-[(E)-but-2-enoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 52950707
6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 75971275
6-[(E)-3-(5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262311
6-[3-[3-(3-ethoxypropoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 67154795
6-[(E)-3-[(3aR,6aS)-2-propan-2-yl-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 71262308
6-[3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926941
6-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 67154600
6-[3-(azetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926898
6-[(E)-3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 118318673
6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 123240353
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
methane;6-[(E)-3-(5-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 158460969

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 67154671) is 6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is CC=CCOC1CN(C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)C1.
What is the InChIKey of 6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is QAKGQHANERWTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-3-8-24-15-11-21(12-15)17(23)7-4-13-9-14-5-6-16(22)20-18(14)19-10-13/h2-4,7,9-10,15H,5-6,8,11-12H2,1H3,(H,19,20,22).
What are the key properties of 6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 327.38 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 67154671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).