[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

C17H18N4O2 — CID 110808437

IUPAC[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C17H18N4O2/c22-16(14-5-3-7-18-13-14)20-9-4-10-21(12-11-20)17(23)15-6-1-2-8-19-15/h1-3,5-8,13H,4,9-12H2
InChIKeyVPIQUDHXLUYLLQ-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.46
Rot. Bonds2

About [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (PubChem CID 110808437) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
PubChem CID110808437
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C17H18N4O2/c22-16(14-5-3-7-18-13-14)20-9-4-10-21(12-11-20)17(23)15-6-1-2-8-19-15/h1-3,5-8,13H,4,9-12H2
InChIKeyVPIQUDHXLUYLLQ-UHFFFAOYSA-N
XLogP1.46
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110816028
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 30346280
pyridin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 704367
pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808493
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
(4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798519
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 84550235
(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798837
[4-(2-hydroxybenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108533126
[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 70731187
2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798857
2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110808251

Frequently Asked Questions

What is the IUPAC name of [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (CID 110808437) is [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCCN(C(=O)c2ccccn2)CC1.
What is the InChIKey of [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The InChIKey is VPIQUDHXLUYLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c22-16(14-5-3-7-18-13-14)20-9-4-10-21(12-11-20)17(23)15-6-1-2-8-19-15/h1-3,5-8,13H,4,9-12H2.
What are the key properties of [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone has a molecular weight of 310.36 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 110808437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).