1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone

C21H24FN5O — CID 46887707

IUPAC1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone
SMILESO=C(CNc1cccc(F)c1)N1CCCN(Cc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H24FN5O/c22-16-5-3-6-17(13-16)23-14-21(28)27-10-4-9-26(11-12-27)15-20-24-18-7-1-2-8-19(18)25-20/h1-3,5-8,13,23H,4,9-12,14-15H2,(H,24,25)
InChIKeyRLFNIVYTKITDNC-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.85
Rot. Bonds5

About 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone

1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone (PubChem CID 46887707) has the molecular formula C21H24FN5O and a molecular weight of 381.45 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone
PubChem CID46887707
Molecular FormulaC21H24FN5O
Molecular Weight381.45 g/mol
Exact Mass381.20
IUPAC Name1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone
SMILESO=C(CNc1cccc(F)c1)N1CCCN(Cc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H24FN5O/c22-16-5-3-6-17(13-16)23-14-21(28)27-10-4-9-26(11-12-27)15-20-24-18-7-1-2-8-19(18)25-20/h1-3,5-8,13,23H,4,9-12,14-15H2,(H,24,25)
InChIKeyRLFNIVYTKITDNC-UHFFFAOYSA-N
XLogP2.85
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone
CID 46887748
1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(2-chloroanilino)ethanone
CID 46887747
2-(3-fluoroanilino)-1-[4-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 142710182
1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 121074357
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1H-benzimidazole
CID 142265346
3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 55849763
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015039
2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-pyrrolidin-1-ylethanone
CID 103295091
3-(1H-benzimidazol-2-yl)-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 17446698
2-(3-fluoroanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 109004179
3-(6-fluoro-1H-benzimidazol-2-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)propanamide
CID 74240102

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone?
The IUPAC name of 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone (CID 46887707) is 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone is O=C(CNc1cccc(F)c1)N1CCCN(Cc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone?
The InChIKey is RLFNIVYTKITDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c22-16-5-3-6-17(13-16)23-14-21(28)27-10-4-9-26(11-12-27)15-20-24-18-7-1-2-8-19(18)25-20/h1-3,5-8,13,23H,4,9-12,14-15H2,(H,24,25).
What are the key properties of 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone?
1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone has a molecular weight of 381.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone is sourced from PubChem (CID 46887707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).