1-(benzimidazolo[1,2-a][1,6]naphthyridin-6-yl)ethanone;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methyl-1,4-diazepan-1-yl)methanone

C37H32N8O2 — CID 162076066

IUPAC1-(benzimidazolo[1,2-a][1,6]naphthyridin-6-yl)ethanone;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCC(=O)c1cc2cnccc2n2c1nc1ccccc12.CN1CCCN(C(=O)c2cc3cnccc3n3c2nc2ccccc23)CC1
InChIInChI=1S/C21H21N5O.C16H11N3O/c1-24-9-4-10-25(12-11-24)21(27)16-13-15-14-22-8-7-18(15)26-19-6-3-2-5-17(19)23-20(16)26;1-10(20)12-8-11-9-17-7-6-14(11)19-15-5-3-2-4-13(15)18-16(12)19/h2-3,5-8,13-14H,4,9-12H2,1H3;2-9H,1H3
InChIKeyZBSIWNJRUVYQAS-UHFFFAOYSA-N
MW620.72 g/mol
LogP6.05
Rot. Bonds2

About 1-(benzimidazolo[1,2-a][1,6]naphthyridin-6-yl)ethanone;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methyl-1,4-diazepan-1-yl)methanone

1-(benzimidazolo[1,2-a][1,6]naphthyridin-6-yl)ethanone;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 162076066) has the molecular formula C37H32N8O2 and a molecular weight of 620.72 g/mol. Its IUPAC name is 1-(benzimidazolo[1,2-a][1,6]naphthyridin-6-yl)ethanone;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name1-(benzimidazolo[1,2-a][1,6]naphthyridin-6-yl)ethanone;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID162076066
Molecular FormulaC37H32N8O2
Molecular Weight620.72 g/mol
Exact Mass620.26
IUPAC Name1-(benzimidazolo[1,2-a][1,6]naphthyridin-6-yl)ethanone;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCC(=O)c1cc2cnccc2n2c1nc1ccccc12.CN1CCCN(C(=O)c2cc3cnccc3n3c2nc2ccccc23)CC1
InChIInChI=1S/C21H21N5O.C16H11N3O/c1-24-9-4-10-25(12-11-24)21(27)16-13-15-14-22-8-7-18(15)26-19-6-3-2-5-17(19)23-20(16)26;1-10(20)12-8-11-9-17-7-6-14(11)19-15-5-3-2-4-13(15)18-16(12)19/h2-3,5-8,13-14H,4,9-12H2,1H3;2-9H,1H3
InChIKeyZBSIWNJRUVYQAS-UHFFFAOYSA-N
XLogP6.05
TPSA101.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.72
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(benzimidazolo[1,2-a][1,6]naphthyridin-6-yl)ethanone;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of 1-(benzimidazolo[1,2-a][1,6]naphthyridin-6-yl)ethanone;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methyl-1,4-diazepan-1-yl)methanone (CID 162076066) is 1-(benzimidazolo[1,2-a][1,6]naphthyridin-6-yl)ethanone;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for 1-(benzimidazolo[1,2-a][1,6]naphthyridin-6-yl)ethanone;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for 1-(benzimidazolo[1,2-a][1,6]naphthyridin-6-yl)ethanone;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methyl-1,4-diazepan-1-yl)methanone is CC(=O)c1cc2cnccc2n2c1nc1ccccc12.CN1CCCN(C(=O)c2cc3cnccc3n3c2nc2ccccc23)CC1.
What is the InChIKey of 1-(benzimidazolo[1,2-a][1,6]naphthyridin-6-yl)ethanone;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is ZBSIWNJRUVYQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O.C16H11N3O/c1-24-9-4-10-25(12-11-24)21(27)16-13-15-14-22-8-7-18(15)26-19-6-3-2-5-17(19)23-20(16)26;1-10(20)12-8-11-9-17-7-6-14(11)19-15-5-3-2-4-13(15)18-16(12)19/h2-3,5-8,13-14H,4,9-12H2,1H3;2-9H,1H3.
What are the key properties of 1-(benzimidazolo[1,2-a][1,6]naphthyridin-6-yl)ethanone;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methyl-1,4-diazepan-1-yl)methanone?
1-(benzimidazolo[1,2-a][1,6]naphthyridin-6-yl)ethanone;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 620.72 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzimidazolo[1,2-a][1,6]naphthyridin-6-yl)ethanone;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 162076066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).