6-[(E)-3-[3-(5-chloro-3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C23H20ClN3O3 — CID 118710285

IUPAC6-[(E)-3-[3-(5-chloro-3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)oc2ccc(Cl)cc12
InChIInChI=1S/C23H20ClN3O3/c1-13-18-9-17(24)4-5-19(18)30-22(13)16-11-27(12-16)21(29)7-2-14-8-15-3-6-20(28)26-23(15)25-10-14/h2,4-5,7-10,16H,3,6,11-12H2,1H3,(H,25,26,28)/b7-2+
InChIKeyXBFZWNNKAQIXBO-FARCUNLSSA-N
MW421.88 g/mol
LogP4.31
Rot. Bonds3

About 6-[(E)-3-[3-(5-chloro-3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-[3-(5-chloro-3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 118710285) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is 6-[(E)-3-[3-(5-chloro-3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-[3-(5-chloro-3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID118710285
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Name6-[(E)-3-[3-(5-chloro-3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)oc2ccc(Cl)cc12
InChIInChI=1S/C23H20ClN3O3/c1-13-18-9-17(24)4-5-19(18)30-22(13)16-11-27(12-16)21(29)7-2-14-8-15-3-6-20(28)26-23(15)25-10-14/h2,4-5,7-10,16H,3,6,11-12H2,1H3,(H,25,26,28)/b7-2+
InChIKeyXBFZWNNKAQIXBO-FARCUNLSSA-N
XLogP4.31
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.31
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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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[3-(5-chloro-3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-[3-(5-chloro-3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 118710285) is 6-[(E)-3-[3-(5-chloro-3-methyl-1-benzofuran-2-yl)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-(5-chloro-3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-[3-(5-chloro-3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)oc2ccc(Cl)cc12.
What is the InChIKey of 6-[(E)-3-[3-(5-chloro-3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is XBFZWNNKAQIXBO-FARCUNLSSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-13-18-9-17(24)4-5-19(18)30-22(13)16-11-27(12-16)21(29)7-2-14-8-15-3-6-20(28)26-23(15)25-10-14/h2,4-5,7-10,16H,3,6,11-12H2,1H3,(H,25,26,28)/b7-2+.
What are the key properties of 6-[(E)-3-[3-(5-chloro-3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-[3-(5-chloro-3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 421.88 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[3-(5-chloro-3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 118710285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).