[4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

C16H17ClN4O — CID 138809682

IUPAC[4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C16H17ClN4O/c17-14-4-5-15(19-12-14)20-7-2-8-21(10-9-20)16(22)13-3-1-6-18-11-13/h1,3-6,11-12H,2,7-10H2
InChIKeyJCJDOZMCEQJARQ-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.48
Rot. Bonds2

About [4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

[4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (PubChem CID 138809682) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is [4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
PubChem CID138809682
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name[4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C16H17ClN4O/c17-14-4-5-15(19-12-14)20-7-2-8-21(10-9-20)16(22)13-3-1-6-18-11-13/h1,3-6,11-12H,2,7-10H2
InChIKeyJCJDOZMCEQJARQ-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 122334551
(4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
CID 122132459
(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798837
[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 70731187
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 56820288
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70708291
pyridin-3-yl-(4-quinolin-2-ylpiperazin-1-yl)methanone;hydrochloride
CID 3030200
5-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 56820279
[4-(6-amino-3-pyridinyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 43461900
(3,4-dichlorophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 39565978
pyridin-3-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 72719875

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (CID 138809682) is [4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of [4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The InChIKey is JCJDOZMCEQJARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c17-14-4-5-15(19-12-14)20-7-2-8-21(10-9-20)16(22)13-3-1-6-18-11-13/h1,3-6,11-12H,2,7-10H2.
What are the key properties of [4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
[4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone has a molecular weight of 316.79 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 138809682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).