N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide

C24H22N4O5 — CID 66501783

IUPACN-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide
SMILESCCC(=O)Nn1ccc2nc3ccn(Cc4ccc5c(c4)OCCCO5)c(=O)c3cc2c1=O
InChIInChI=1S/C24H22N4O5/c1-2-22(29)26-28-9-7-19-17(24(28)31)13-16-18(25-19)6-8-27(23(16)30)14-15-4-5-20-21(12-15)33-11-3-10-32-20/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,26,29)
InChIKeyOHSFPNDSISBJMP-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.40
Rot. Bonds4

About N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide

N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide (PubChem CID 66501783) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide.

Molecular Properties

Compound NameN-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide
PubChem CID66501783
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC NameN-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide
SMILESCCC(=O)Nn1ccc2nc3ccn(Cc4ccc5c(c4)OCCCO5)c(=O)c3cc2c1=O
InChIInChI=1S/C24H22N4O5/c1-2-22(29)26-28-9-7-19-17(24(28)31)13-16-18(25-19)6-8-27(23(16)30)14-15-4-5-20-21(12-15)33-11-3-10-32-20/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,26,29)
InChIKeyOHSFPNDSISBJMP-UHFFFAOYSA-N
XLogP2.40
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]acetamide
CID 66508988
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507243
methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 66501613
2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66501542
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-(3-methylbutyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507244
2-cycloheptyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507211
8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507278
methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 66507437
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-ethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501885
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-ethylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501894
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501632
8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507405

Frequently Asked Questions

What is the IUPAC name of N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide?
The IUPAC name of N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide (CID 66501783) is N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide.
What is the SMILES notation for N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide?
The canonical SMILES for N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide is CCC(=O)Nn1ccc2nc3ccn(Cc4ccc5c(c4)OCCCO5)c(=O)c3cc2c1=O.
What is the InChIKey of N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide?
The InChIKey is OHSFPNDSISBJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-2-22(29)26-28-9-7-19-17(24(28)31)13-16-18(25-19)6-8-27(23(16)30)14-15-4-5-20-21(12-15)33-11-3-10-32-20/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,26,29).
What are the key properties of N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide?
N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide has a molecular weight of 446.46 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide is sourced from PubChem (CID 66501783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).