[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone

C14H21FN4O — CID 104637927

IUPAC[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESNCCCN1CCCN(C(=O)c2ccc(F)cn2)CC1
InChIInChI=1S/C14H21FN4O/c15-12-3-4-13(17-11-12)14(20)19-8-2-7-18(9-10-19)6-1-5-16/h3-4,11H,1-2,5-10,16H2
InChIKeyQRPZLCKLCCZDRM-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.72
Rot. Bonds4

About [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone

[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone (PubChem CID 104637927) has the molecular formula C14H21FN4O and a molecular weight of 280.35 g/mol. Its IUPAC name is [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
PubChem CID104637927
Molecular FormulaC14H21FN4O
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Name[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESNCCCN1CCCN(C(=O)c2ccc(F)cn2)CC1
InChIInChI=1S/C14H21FN4O/c15-12-3-4-13(17-11-12)14(20)19-8-2-7-18(9-10-19)6-1-5-16/h3-4,11H,1-2,5-10,16H2
InChIKeyQRPZLCKLCCZDRM-UHFFFAOYSA-N
XLogP0.72
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104637931
[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
6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile
CID 63750103
[(3R)-3-aminopiperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 102983529
[4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 43251809
[4-(chloromethyl)piperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104643097
[4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 104785306
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049975
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79152798
(3-chloropiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone
CID 104643088

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The IUPAC name of [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone (CID 104637927) is [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone is NCCCN1CCCN(C(=O)c2ccc(F)cn2)CC1.
What is the InChIKey of [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The InChIKey is QRPZLCKLCCZDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O/c15-12-3-4-13(17-11-12)14(20)19-8-2-7-18(9-10-19)6-1-5-16/h3-4,11H,1-2,5-10,16H2.
What are the key properties of [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone?
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone has a molecular weight of 280.35 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 104637927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).