(5-amino-9,10-difluoro-2-methylbenzimidazolo[1,2-a][1,8]naphthyridin-6-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

C22H22F2N6O — CID 122523610

IUPAC(5-amino-9,10-difluoro-2-methylbenzimidazolo[1,2-a][1,8]naphthyridin-6-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc2c(N)c(C(=O)N3CCCN(C)CC3)c3nc4cc(F)c(F)cc4n3c2n1
InChIInChI=1S/C22H22F2N6O/c1-12-4-5-13-19(25)18(22(31)29-7-3-6-28(2)8-9-29)21-27-16-10-14(23)15(24)11-17(16)30(21)20(13)26-12/h4-5,10-11H,3,6-9,25H2,1-2H3
InChIKeyYHXYNDWUDCRRQU-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.98
Rot. Bonds1

About (5-amino-9,10-difluoro-2-methylbenzimidazolo[1,2-a][1,8]naphthyridin-6-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

(5-amino-9,10-difluoro-2-methylbenzimidazolo[1,2-a][1,8]naphthyridin-6-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 122523610) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is (5-amino-9,10-difluoro-2-methylbenzimidazolo[1,2-a][1,8]naphthyridin-6-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-9,10-difluoro-2-methylbenzimidazolo[1,2-a][1,8]naphthyridin-6-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID122523610
Molecular FormulaC22H22F2N6O
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC Name(5-amino-9,10-difluoro-2-methylbenzimidazolo[1,2-a][1,8]naphthyridin-6-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc2c(N)c(C(=O)N3CCCN(C)CC3)c3nc4cc(F)c(F)cc4n3c2n1
InChIInChI=1S/C22H22F2N6O/c1-12-4-5-13-19(25)18(22(31)29-7-3-6-28(2)8-9-29)21-27-16-10-14(23)15(24)11-17(16)30(21)20(13)26-12/h4-5,10-11H,3,6-9,25H2,1-2H3
InChIKeyYHXYNDWUDCRRQU-UHFFFAOYSA-N
XLogP2.98
TPSA79.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

8-amino-N-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
CID 122523591
[5-(dimethylamino)benzimidazolo[1,2-a][1,6]naphthyridin-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 122523588
4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene
CID 139357378
(3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 79767871
(3,5-difluoro-4-hydrazinylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 63185956
(3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 61207820
(4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone
CID 171368041
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78804335
(2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80717951
(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 113346238
1,7-dimethyl-4-(4-methylpiperazin-1-yl)-2-oxo-1,8-naphthyridine-3-carboxylic acid
CID 20524642
3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one
CID 53379220

Frequently Asked Questions

What is the IUPAC name of (5-amino-9,10-difluoro-2-methylbenzimidazolo[1,2-a][1,8]naphthyridin-6-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-amino-9,10-difluoro-2-methylbenzimidazolo[1,2-a][1,8]naphthyridin-6-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 122523610) is (5-amino-9,10-difluoro-2-methylbenzimidazolo[1,2-a][1,8]naphthyridin-6-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-amino-9,10-difluoro-2-methylbenzimidazolo[1,2-a][1,8]naphthyridin-6-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-amino-9,10-difluoro-2-methylbenzimidazolo[1,2-a][1,8]naphthyridin-6-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is Cc1ccc2c(N)c(C(=O)N3CCCN(C)CC3)c3nc4cc(F)c(F)cc4n3c2n1.
What is the InChIKey of (5-amino-9,10-difluoro-2-methylbenzimidazolo[1,2-a][1,8]naphthyridin-6-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is YHXYNDWUDCRRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-12-4-5-13-19(25)18(22(31)29-7-3-6-28(2)8-9-29)21-27-16-10-14(23)15(24)11-17(16)30(21)20(13)26-12/h4-5,10-11H,3,6-9,25H2,1-2H3.
What are the key properties of (5-amino-9,10-difluoro-2-methylbenzimidazolo[1,2-a][1,8]naphthyridin-6-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(5-amino-9,10-difluoro-2-methylbenzimidazolo[1,2-a][1,8]naphthyridin-6-yl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 424.46 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-9,10-difluoro-2-methylbenzimidazolo[1,2-a][1,8]naphthyridin-6-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 122523610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).