4-iodo-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)benzamide

C16H16IN3O2 — CID 166979406

IUPAC4-iodo-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)benzamide
SMILESCn1nc2c(cc1=O)CC(NC(=O)c1ccc(I)cc1)CC2
InChIInChI=1S/C16H16IN3O2/c1-20-15(21)9-11-8-13(6-7-14(11)19-20)18-16(22)10-2-4-12(17)5-3-10/h2-5,9,13H,6-8H2,1H3,(H,18,22)
InChIKeyHITYRYINLPWBNF-UHFFFAOYSA-N
MW409.23 g/mol
LogP1.67
Rot. Bonds2

About 4-iodo-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)benzamide

4-iodo-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)benzamide (PubChem CID 166979406) has the molecular formula C16H16IN3O2 and a molecular weight of 409.23 g/mol. Its IUPAC name is 4-iodo-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)benzamide.

Molecular Properties

Compound Name4-iodo-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)benzamide
PubChem CID166979406
Molecular FormulaC16H16IN3O2
Molecular Weight409.23 g/mol
Exact Mass409.03
IUPAC Name4-iodo-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)benzamide
SMILESCn1nc2c(cc1=O)CC(NC(=O)c1ccc(I)cc1)CC2
InChIInChI=1S/C16H16IN3O2/c1-20-15(21)9-11-8-13(6-7-14(11)19-20)18-16(22)10-2-4-12(17)5-3-10/h2-5,9,13H,6-8H2,1H3,(H,18,22)
InChIKeyHITYRYINLPWBNF-UHFFFAOYSA-N
XLogP1.67
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide
CID 124873744
2,2-dimethyl-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)propanamide
CID 163924526
5-chloro-2-fluoro-N-[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide
CID 100752090
1-methyl-N-[(6S)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]triazole-4-carboxamide
CID 129416200
2-chloro-4-fluoro-N-[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]benzamide
CID 100752073
2,4-dimethyl-N-[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-1,3-thiazole-5-carboxamide
CID 100751706
N-[2-(2-methoxyethyl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide
CID 163446789
2,6-dimethoxy-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)pyridine-3-carboxamide
CID 91632677
N-[2-(oxan-4-yl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide
CID 163932662
N-[(6R)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-2-(3-methylphenoxy)acetamide
CID 100751893
(6S)-N-(4-acetylphenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carboxamide
CID 129418294
6-amino-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one
CID 121199716

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)benzamide?
The IUPAC name of 4-iodo-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)benzamide (CID 166979406) is 4-iodo-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)benzamide.
What is the SMILES notation for 4-iodo-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)benzamide?
The canonical SMILES for 4-iodo-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)benzamide is Cn1nc2c(cc1=O)CC(NC(=O)c1ccc(I)cc1)CC2.
What is the InChIKey of 4-iodo-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)benzamide?
The InChIKey is HITYRYINLPWBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN3O2/c1-20-15(21)9-11-8-13(6-7-14(11)19-20)18-16(22)10-2-4-12(17)5-3-10/h2-5,9,13H,6-8H2,1H3,(H,18,22).
What are the key properties of 4-iodo-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)benzamide?
4-iodo-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)benzamide has a molecular weight of 409.23 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(2-methyl-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl)benzamide is sourced from PubChem (CID 166979406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).