1-[3-chloro-6-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one

C14H19ClN4O2 — CID 63000298

IUPAC1-[3-chloro-6-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one
SMILESCCCNc1ccc(Cl)c(C(=O)N2CCNC(=O)CC2)n1
InChIInChI=1S/C14H19ClN4O2/c1-2-6-16-11-4-3-10(15)13(18-11)14(21)19-8-5-12(20)17-7-9-19/h3-4H,2,5-9H2,1H3,(H,16,18)(H,17,20)
InChIKeyPTCMWYWORKKBJF-UHFFFAOYSA-N
MW310.79 g/mol
LogP1.52
Rot. Bonds4

About 1-[3-chloro-6-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one

1-[3-chloro-6-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one (PubChem CID 63000298) has the molecular formula C14H19ClN4O2 and a molecular weight of 310.79 g/mol. Its IUPAC name is 1-[3-chloro-6-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-chloro-6-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one
PubChem CID63000298
Molecular FormulaC14H19ClN4O2
Molecular Weight310.79 g/mol
Exact Mass310.12
IUPAC Name1-[3-chloro-6-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one
SMILESCCCNc1ccc(Cl)c(C(=O)N2CCNC(=O)CC2)n1
InChIInChI=1S/C14H19ClN4O2/c1-2-6-16-11-4-3-10(15)13(18-11)14(21)19-8-5-12(20)17-7-9-19/h3-4H,2,5-9H2,1H3,(H,16,18)(H,17,20)
InChIKeyPTCMWYWORKKBJF-UHFFFAOYSA-N
XLogP1.52
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-chloro-6-(propylamino)-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone
CID 62165385
4-[3-chloro-6-(propylamino)pyridine-2-carbonyl]-1-methylpiperazin-2-one
CID 64694781
1-[5-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one
CID 104641244
1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one
CID 79232293
[3-chloro-6-(ethylamino)-2-pyridinyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 62186546
3-chloro-N-[2-oxo-2-(propylamino)ethyl]-6-(propylamino)pyridine-2-carboxamide
CID 62168552
1-[2-(ethylamino)-1,3-thiazole-4-carbonyl]-1,4-diazepan-5-one
CID 136516092
1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 60708067
3-chloro-N-(2,2-dimethylpropyl)-6-(propylamino)pyridine-2-carboxamide
CID 55046891
1-(2-chlorofuran-3-carbonyl)-1,4-diazepan-5-one
CID 106686783
3-chloro-N-(6-oxo-1H-pyridazin-3-yl)-6-(propylamino)pyridine-2-carboxamide
CID 116788007
3-chloro-N-pentan-3-yl-6-(propylamino)pyridine-2-carboxamide
CID 62171311

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-6-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-chloro-6-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one (CID 63000298) is 1-[3-chloro-6-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-chloro-6-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-chloro-6-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one is CCCNc1ccc(Cl)c(C(=O)N2CCNC(=O)CC2)n1.
What is the InChIKey of 1-[3-chloro-6-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one?
The InChIKey is PTCMWYWORKKBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2/c1-2-6-16-11-4-3-10(15)13(18-11)14(21)19-8-5-12(20)17-7-9-19/h3-4H,2,5-9H2,1H3,(H,16,18)(H,17,20).
What are the key properties of 1-[3-chloro-6-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one?
1-[3-chloro-6-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one has a molecular weight of 310.79 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-6-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63000298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).