3-cyclobutyl-8-[(6-methoxy-1,2-dihydropyrimidin-2-yl)oxymethyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

C21H27N5O2 — CID 163930769

IUPAC3-cyclobutyl-8-[(6-methoxy-1,2-dihydropyrimidin-2-yl)oxymethyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESCOC1=CC=NC(OCc2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)N1
InChIInChI=1S/C21H27N5O2/c1-27-20-7-9-22-21(24-20)28-14-15-5-6-18-17(13-15)23-19-8-10-25(11-12-26(18)19)16-3-2-4-16/h5-7,9,13,16,21,24H,2-4,8,10-12,14H2,1H3
InChIKeyOIOBUGXBZQTOIG-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.41
Rot. Bonds5

About 3-cyclobutyl-8-[(6-methoxy-1,2-dihydropyrimidin-2-yl)oxymethyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

3-cyclobutyl-8-[(6-methoxy-1,2-dihydropyrimidin-2-yl)oxymethyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (PubChem CID 163930769) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-cyclobutyl-8-[(6-methoxy-1,2-dihydropyrimidin-2-yl)oxymethyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.

Molecular Properties

Compound Name3-cyclobutyl-8-[(6-methoxy-1,2-dihydropyrimidin-2-yl)oxymethyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
PubChem CID163930769
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-cyclobutyl-8-[(6-methoxy-1,2-dihydropyrimidin-2-yl)oxymethyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESCOC1=CC=NC(OCc2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)N1
InChIInChI=1S/C21H27N5O2/c1-27-20-7-9-22-21(24-20)28-14-15-5-6-18-17(13-15)23-19-8-10-25(11-12-26(18)19)16-3-2-4-16/h5-7,9,13,16,21,24H,2-4,8,10-12,14H2,1H3
InChIKeyOIOBUGXBZQTOIG-UHFFFAOYSA-N
XLogP2.41
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N,N-dimethylmethanamine
CID 58063893
3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063723
3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile
CID 58063984
3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine
CID 58063772
3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063789
3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 46871613
3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063862
N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide
CID 58064005
3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one
CID 46870398
1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one
CID 58063987
3-cyclobutyl-8-(3,7-dimethyl-5,6-dihydro-1,2,4-triazepin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 90704188
3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole
CID 51002040

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-8-[(6-methoxy-1,2-dihydropyrimidin-2-yl)oxymethyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The IUPAC name of 3-cyclobutyl-8-[(6-methoxy-1,2-dihydropyrimidin-2-yl)oxymethyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (CID 163930769) is 3-cyclobutyl-8-[(6-methoxy-1,2-dihydropyrimidin-2-yl)oxymethyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.
What is the SMILES notation for 3-cyclobutyl-8-[(6-methoxy-1,2-dihydropyrimidin-2-yl)oxymethyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The canonical SMILES for 3-cyclobutyl-8-[(6-methoxy-1,2-dihydropyrimidin-2-yl)oxymethyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is COC1=CC=NC(OCc2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)N1.
What is the InChIKey of 3-cyclobutyl-8-[(6-methoxy-1,2-dihydropyrimidin-2-yl)oxymethyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The InChIKey is OIOBUGXBZQTOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-27-20-7-9-22-21(24-20)28-14-15-5-6-18-17(13-15)23-19-8-10-25(11-12-26(18)19)16-3-2-4-16/h5-7,9,13,16,21,24H,2-4,8,10-12,14H2,1H3.
What are the key properties of 3-cyclobutyl-8-[(6-methoxy-1,2-dihydropyrimidin-2-yl)oxymethyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
3-cyclobutyl-8-[(6-methoxy-1,2-dihydropyrimidin-2-yl)oxymethyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole has a molecular weight of 381.48 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-8-[(6-methoxy-1,2-dihydropyrimidin-2-yl)oxymethyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is sourced from PubChem (CID 163930769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).