[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone

C15H23FN4O — CID 104637931

IUPAC[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESNCCCCN1CCCN(C(=O)c2ccc(F)cn2)CC1
InChIInChI=1S/C15H23FN4O/c16-13-4-5-14(18-12-13)15(21)20-9-3-8-19(10-11-20)7-2-1-6-17/h4-5,12H,1-3,6-11,17H2
InChIKeyVDMSFJHFQCRHDA-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.11
Rot. Bonds5

About [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone

[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone (PubChem CID 104637931) has the molecular formula C15H23FN4O and a molecular weight of 294.37 g/mol. Its IUPAC name is [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
PubChem CID104637931
Molecular FormulaC15H23FN4O
Molecular Weight294.37 g/mol
Exact Mass294.19
IUPAC Name[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESNCCCCN1CCCN(C(=O)c2ccc(F)cn2)CC1
InChIInChI=1S/C15H23FN4O/c16-13-4-5-14(18-12-13)15(21)20-9-3-8-19(10-11-20)7-2-1-6-17/h4-5,12H,1-3,6-11,17H2
InChIKeyVDMSFJHFQCRHDA-UHFFFAOYSA-N
XLogP1.11
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104637927
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 43251908
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone
CID 80666142
[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 138385310
[4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 43251809
[4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 104785306
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 43251904
6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile
CID 63750103
[4-(4-aminobutyl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 104668899
[(3R)-3-aminopiperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 102983529
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 43251888
[4-(chloromethyl)piperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104643097

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The IUPAC name of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone (CID 104637931) is [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone is NCCCCN1CCCN(C(=O)c2ccc(F)cn2)CC1.
What is the InChIKey of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The InChIKey is VDMSFJHFQCRHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4O/c16-13-4-5-14(18-12-13)15(21)20-9-3-8-19(10-11-20)7-2-1-6-17/h4-5,12H,1-3,6-11,17H2.
What are the key properties of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone?
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone has a molecular weight of 294.37 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 104637931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).