1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one

C10H12IN3O — CID 134405874

IUPAC1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one
SMILESO=C1CNCCCN1c1ccc(I)nc1
InChIInChI=1S/C10H12IN3O/c11-9-3-2-8(6-13-9)14-5-1-4-12-7-10(14)15/h2-3,6,12H,1,4-5,7H2
InChIKeyYRUIKJIGQDJOFH-UHFFFAOYSA-N
MW317.13 g/mol
LogP1.01
Rot. Bonds1

About 1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one

1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one (PubChem CID 134405874) has the molecular formula C10H12IN3O and a molecular weight of 317.13 g/mol. Its IUPAC name is 1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one
PubChem CID134405874
Molecular FormulaC10H12IN3O
Molecular Weight317.13 g/mol
Exact Mass317.00
IUPAC Name1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one
SMILESO=C1CNCCCN1c1ccc(I)nc1
InChIInChI=1S/C10H12IN3O/c11-9-3-2-8(6-13-9)14-5-1-4-12-7-10(14)15/h2-3,6,12H,1,4-5,7H2
InChIKeyYRUIKJIGQDJOFH-UHFFFAOYSA-N
XLogP1.01
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-1,4-diazepan-2-one
CID 69457460
1-[6-(aminomethyl)-3-pyridinyl]piperazin-2-one
CID 163672334
1-(6-ethyl-3-pyridinyl)piperazin-2-one
CID 139539008
4-amino-1-(6-iodo-3-pyridinyl)piperidin-2-one
CID 134601373
1-(4-iodophenyl)piperazin-2-one
CID 86225191
ethane;1-(6-nitro-3-pyridinyl)piperazin-2-one
CID 144913210
1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one
CID 82297454
1-(4-methoxyphenyl)-1,4-diazocan-2-one
CID 117016195
4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one
CID 134601378
1-(4-propan-2-yloxyphenyl)-1,4-diazocan-2-one
CID 117016200
[1-(6-iodo-3-pyridinyl)-2-oxopiperidin-3-yl]carbamic acid
CID 129218883
ethane;1-(4-methylphenyl)piperazin-2-one
CID 142224264

Frequently Asked Questions

What is the IUPAC name of 1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one?
The IUPAC name of 1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one (CID 134405874) is 1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one is O=C1CNCCCN1c1ccc(I)nc1.
What is the InChIKey of 1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one?
The InChIKey is YRUIKJIGQDJOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3O/c11-9-3-2-8(6-13-9)14-5-1-4-12-7-10(14)15/h2-3,6,12H,1,4-5,7H2.
What are the key properties of 1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one?
1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one has a molecular weight of 317.13 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-iodo-3-pyridinyl)-1,4-diazepan-2-one is sourced from PubChem (CID 134405874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).