6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C22H21N3O3 — CID 139490316

IUPAC6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(C=CC(=O)N3CCC4c5ccccc5OC4C3)cnc2N1
InChIInChI=1S/C22H21N3O3/c26-20-7-6-15-11-14(12-23-22(15)24-20)5-8-21(27)25-10-9-17-16-3-1-2-4-18(16)28-19(17)13-25/h1-5,8,11-12,17,19H,6-7,9-10,13H2,(H,23,24,26)
InChIKeyZQGDXMNVWULVCH-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.76
Rot. Bonds2

About 6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 139490316) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID139490316
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(C=CC(=O)N3CCC4c5ccccc5OC4C3)cnc2N1
InChIInChI=1S/C22H21N3O3/c26-20-7-6-15-11-14(12-23-22(15)24-20)5-8-21(27)25-10-9-17-16-3-1-2-4-18(16)28-19(17)13-25/h1-5,8,11-12,17,19H,6-7,9-10,13H2,(H,23,24,26)
InChIKeyZQGDXMNVWULVCH-UHFFFAOYSA-N
XLogP2.76
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-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-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 139490316) is 6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(C=CC(=O)N3CCC4c5ccccc5OC4C3)cnc2N1.
What is the InChIKey of 6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is ZQGDXMNVWULVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-20-7-6-15-11-14(12-23-22(15)24-20)5-8-21(27)25-10-9-17-16-3-1-2-4-18(16)28-19(17)13-25/h1-5,8,11-12,17,19H,6-7,9-10,13H2,(H,23,24,26).
What are the key properties of 6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 375.43 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 139490316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).