6-[(E)-3-[3-(2-methylprop-2-enoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C18H21N3O3 — CID 52950525

IUPAC6-[(E)-3-[3-(2-methylprop-2-enoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESC=C(C)COC1CN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)C1
InChIInChI=1S/C18H21N3O3/c1-12(2)11-24-15-9-21(10-15)17(23)6-3-13-7-14-4-5-16(22)20-18(14)19-8-13/h3,6-8,15H,1,4-5,9-11H2,2H3,(H,19,20,22)/b6-3+
InChIKeyLFCYAMHFEITVFX-ZZXKWVIFSA-N
MW327.38 g/mol
LogP1.78
Rot. Bonds5

About 6-[(E)-3-[3-(2-methylprop-2-enoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-[3-(2-methylprop-2-enoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 52950525) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-[(E)-3-[3-(2-methylprop-2-enoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-[3-(2-methylprop-2-enoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID52950525
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name6-[(E)-3-[3-(2-methylprop-2-enoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESC=C(C)COC1CN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)C1
InChIInChI=1S/C18H21N3O3/c1-12(2)11-24-15-9-21(10-15)17(23)6-3-13-7-14-4-5-16(22)20-18(14)19-8-13/h3,6-8,15H,1,4-5,9-11H2,2H3,(H,19,20,22)/b6-3+
InChIKeyLFCYAMHFEITVFX-ZZXKWVIFSA-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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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[3-(2-methylprop-2-enoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-[3-(2-methylprop-2-enoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 52950525) is 6-[(E)-3-[3-(2-methylprop-2-enoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-[3-(2-methylprop-2-enoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-[3-(2-methylprop-2-enoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is C=C(C)COC1CN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)C1.
What is the InChIKey of 6-[(E)-3-[3-(2-methylprop-2-enoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is LFCYAMHFEITVFX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12(2)11-24-15-9-21(10-15)17(23)6-3-13-7-14-4-5-16(22)20-18(14)19-8-13/h3,6-8,15H,1,4-5,9-11H2,2H3,(H,19,20,22)/b6-3+.
What are the key properties of 6-[(E)-3-[3-(2-methylprop-2-enoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-[3-(2-methylprop-2-enoxy)azetidin-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-[(E)-3-[3-(2-methylprop-2-enoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 52950525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).