3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine

C13H21FN4 — CID 62734905

IUPAC3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESNCCCN1CCCN(c2ncccc2F)CC1
InChIInChI=1S/C13H21FN4/c14-12-4-1-6-16-13(12)18-9-3-8-17(10-11-18)7-2-5-15/h1,4,6H,2-3,5,7-11,15H2
InChIKeyLSFAPGVHJGKBSD-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.08
Rot. Bonds4

About 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine

3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 62734905) has the molecular formula C13H21FN4 and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID62734905
Molecular FormulaC13H21FN4
Molecular Weight252.34 g/mol
Exact Mass252.18
IUPAC Name3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESNCCCN1CCCN(c2ncccc2F)CC1
InChIInChI=1S/C13H21FN4/c14-12-4-1-6-16-13(12)18-9-3-8-17(10-11-18)7-2-5-15/h1,4,6H,2-3,5,7-11,15H2
InChIKeyLSFAPGVHJGKBSD-UHFFFAOYSA-N
XLogP1.08
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine (CID 62734905) is 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine is NCCCN1CCCN(c2ncccc2F)CC1.
What is the InChIKey of 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is LSFAPGVHJGKBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4/c14-12-4-1-6-16-13(12)18-9-3-8-17(10-11-18)7-2-5-15/h1,4,6H,2-3,5,7-11,15H2.
What are the key properties of 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 252.34 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 62734905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).