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

C23H23N3O3 — CID 176873849

IUPAC6-[(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
SMILESO=C1CCc2cc(/C=C/C(=O)N3CCCC4c5ccccc5OC4C3)cnc2N1
InChIInChI=1S/C23H23N3O3/c27-21-9-8-16-12-15(13-24-23(16)25-21)7-10-22(28)26-11-3-5-18-17-4-1-2-6-19(17)29-20(18)14-26/h1-2,4,6-7,10,12-13,18,20H,3,5,8-9,11,14H2,(H,24,25,27)/b10-7+
InChIKeyGXIBVYWMMGYLSP-JXMROGBWSA-N
MW389.46 g/mol
LogP3.15
Rot. Bonds2

About 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

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 (PubChem CID 176873849) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID176873849
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name6-[(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
SMILESO=C1CCc2cc(/C=C/C(=O)N3CCCC4c5ccccc5OC4C3)cnc2N1
InChIInChI=1S/C23H23N3O3/c27-21-9-8-16-12-15(13-24-23(16)25-21)7-10-22(28)26-11-3-5-18-17-4-1-2-6-19(17)29-20(18)14-26/h1-2,4,6-7,10,12-13,18,20H,3,5,8-9,11,14H2,(H,24,25,27)/b10-7+
InChIKeyGXIBVYWMMGYLSP-JXMROGBWSA-N
XLogP3.15
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCc2cc(/C=C/C(=O)N3CCCC4c5ccccc5OC4C3)cnc2N1.
What is the InChIKey of 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?
The InChIKey is GXIBVYWMMGYLSP-JXMROGBWSA-N. The full InChI is InChI=1S/C23H23N3O3/c27-21-9-8-16-12-15(13-24-23(16)25-21)7-10-22(28)26-11-3-5-18-17-4-1-2-6-19(17)29-20(18)14-26/h1-2,4,6-7,10,12-13,18,20H,3,5,8-9,11,14H2,(H,24,25,27)/b10-7+.
What are the key properties of 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?
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 has a molecular weight of 389.46 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176873849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).