2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione

C15H17IN2O2 — CID 79931743

IUPAC2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCCN2C(=O)CCN1c1cccc(I)c1
InChIInChI=1S/C15H17IN2O2/c16-11-4-3-5-12(10-11)17-9-7-14(19)18-8-2-1-6-13(18)15(17)20/h3-5,10,13H,1-2,6-9H2
InChIKeyMATWBOCCKZCYSP-UHFFFAOYSA-N
MW384.22 g/mol
LogP2.41
Rot. Bonds1

About 2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione

2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 79931743) has the molecular formula C15H17IN2O2 and a molecular weight of 384.22 g/mol. Its IUPAC name is 2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
PubChem CID79931743
Molecular FormulaC15H17IN2O2
Molecular Weight384.22 g/mol
Exact Mass384.03
IUPAC Name2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCCN2C(=O)CCN1c1cccc(I)c1
InChIInChI=1S/C15H17IN2O2/c16-11-4-3-5-12(10-11)17-9-7-14(19)18-8-2-1-6-13(18)15(17)20/h3-5,10,13H,1-2,6-9H2
InChIKeyMATWBOCCKZCYSP-UHFFFAOYSA-N
XLogP2.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79932641
2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944180
2-(3-bromo-4-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79945137
2-(4-fluoro-2-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79918367
2-(3,5-dimethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79945097
3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione
CID 64962833
2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944757
2-(5-methyl-3-pyridinyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 107587003
2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944389
2-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79923829
2-(2,4-dibromophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79919005
2-(5-chloro-2-fluorophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79918996

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (CID 79931743) is 2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is O=C1C2CCCCN2C(=O)CCN1c1cccc(I)c1.
What is the InChIKey of 2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is MATWBOCCKZCYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O2/c16-11-4-3-5-12(10-11)17-9-7-14(19)18-8-2-1-6-13(18)15(17)20/h3-5,10,13H,1-2,6-9H2.
What are the key properties of 2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 384.22 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 79931743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).