N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide

C24H25FN4O — CID 46053831

IUPACN-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3ccccc3)CC2)nc1)c1ccccc1F
InChIInChI=1S/C24H25FN4O/c25-22-10-5-4-9-21(22)24(30)27-20-11-12-23(26-17-20)29-14-6-13-28(15-16-29)18-19-7-2-1-3-8-19/h1-5,7-12,17H,6,13-16,18H2,(H,27,30)
InChIKeyWHKBUTRWXWGGIF-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.19
Rot. Bonds5

About N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide

N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide (PubChem CID 46053831) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
PubChem CID46053831
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC NameN-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3ccccc3)CC2)nc1)c1ccccc1F
InChIInChI=1S/C24H25FN4O/c25-22-10-5-4-9-21(22)24(30)27-20-11-12-23(26-17-20)29-14-6-13-28(15-16-29)18-19-7-2-1-3-8-19/h1-5,7-12,17H,6,13-16,18H2,(H,27,30)
InChIKeyWHKBUTRWXWGGIF-UHFFFAOYSA-N
XLogP4.19
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850234
2-fluoro-N-[6-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857384
2-fluoro-N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857888
N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-fluorobenzamide
CID 42857566
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]thiophene-2-carboxamide
CID 42857505
N-[6-(4-benzoyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053170
2-fluoro-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857382
N-[6-(4-benzylpiperidin-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 113015459
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 42857527
2-fluoro-N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 113014414
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide
CID 46054009
N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857690

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide (CID 46053831) is N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide is O=C(Nc1ccc(N2CCCN(Cc3ccccc3)CC2)nc1)c1ccccc1F.
What is the InChIKey of N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is WHKBUTRWXWGGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O/c25-22-10-5-4-9-21(22)24(30)27-20-11-12-23(26-17-20)29-14-6-13-28(15-16-29)18-19-7-2-1-3-8-19/h1-5,7-12,17H,6,13-16,18H2,(H,27,30).
What are the key properties of N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide?
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 404.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 46053831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).