7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylic acid

C16H20INO2 — CID 141413221

IUPAC7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylic acid
SMILESCC1(C)CCc2c(I)cc3c(c21)CCN(C(=O)O)CC3
InChIInChI=1S/C16H20INO2/c1-16(2)6-3-12-13(17)9-10-4-7-18(15(19)20)8-5-11(10)14(12)16/h9H,3-8H2,1-2H3,(H,19,20)
InChIKeyHESXUHJGCDDVCQ-UHFFFAOYSA-N
MW385.25 g/mol
LogP3.59
Rot. Bonds

About 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylic acid

7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylic acid (PubChem CID 141413221) has the molecular formula C16H20INO2 and a molecular weight of 385.25 g/mol. Its IUPAC name is 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylic acid
PubChem CID141413221
Molecular FormulaC16H20INO2
Molecular Weight385.25 g/mol
Exact Mass385.05
IUPAC Name7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylic acid
SMILESCC1(C)CCc2c(I)cc3c(c21)CCN(C(=O)O)CC3
InChIInChI=1S/C16H20INO2/c1-16(2)6-3-12-13(17)9-10-4-7-18(15(19)20)8-5-11(10)14(12)16/h9H,3-8H2,1-2H3,(H,19,20)
InChIKeyHESXUHJGCDDVCQ-UHFFFAOYSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylic acid with MolForge

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Related Compounds

propyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate
CID 86725334
ethyl 7-iodo-10-oxo-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate
CID 86725304
8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175983212
4-tert-butyl-2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[5,4-g][3]benzazepine-8-carboxylic acid
CID 67357664
4-hydroxy-4-methylpiperidine-1-carboxylic acid
CID 22507740
1,1-dimethyl-2,3-dihydroindene-4-carboxylic acid
CID 600258
methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 170083839
6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175442568
8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175518066
7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid
CID 22620474
1-tert-butylspiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid
CID 123686812
4-methyl-4-sulfanylpiperidine-1-carboxylic acid
CID 134329001

Frequently Asked Questions

What is the IUPAC name of 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylic acid?
The IUPAC name of 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylic acid (CID 141413221) is 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylic acid.
What is the SMILES notation for 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylic acid?
The canonical SMILES for 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylic acid is CC1(C)CCc2c(I)cc3c(c21)CCN(C(=O)O)CC3.
What is the InChIKey of 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylic acid?
The InChIKey is HESXUHJGCDDVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20INO2/c1-16(2)6-3-12-13(17)9-10-4-7-18(15(19)20)8-5-11(10)14(12)16/h9H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylic acid?
7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylic acid has a molecular weight of 385.25 g/mol, XLogP of 3.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylic acid is sourced from PubChem (CID 141413221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).