CID 163543078

C21H22F2IN2O3- — CID 163543078

IUPAC—
SMILESCC[C@@H](O[C@]12C[I-]C[C@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)O
InChIInChI=1S/C21H22F2IN2O3/c1-4-16(19(27)28)29-21-10-24-9-12(20(21,2)3)11-8-15(25-26-18(11)21)17-13(22)6-5-7-14(17)23/h5-8,12,16H,4,9-10H2,1-3H3,(H,27,28)/q-1/t12-,16-,21-/m1/s1
InChIKeyZQZKUIJZGHAKTD-YDZGXFTCSA-N
MW515.32 g/mol
LogP0.72
Rot. Bonds5

About CID 163543078

CID 163543078 (PubChem CID 163543078) has the molecular formula C21H22F2IN2O3- and a molecular weight of 515.32 g/mol.

Molecular Properties

Compound NameCID 163543078
PubChem CID163543078
Molecular FormulaC21H22F2IN2O3-
Molecular Weight515.32 g/mol
Exact Mass515.06
IUPAC Name—
SMILESCC[C@@H](O[C@]12C[I-]C[C@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)O
InChIInChI=1S/C21H22F2IN2O3/c1-4-16(19(27)28)29-21-10-24-9-12(20(21,2)3)11-8-15(25-26-18(11)21)17-13(22)6-5-7-14(17)23/h5-8,12,16H,4,9-10H2,1-3H3,(H,27,28)/q-1/t12-,16-,21-/m1/s1
InChIKeyZQZKUIJZGHAKTD-YDZGXFTCSA-N
XLogP0.72
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.32
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 163543078 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanoic acid
CID 134273909
(2R)-2-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanoic acid
CID 134262407
(2R)-2-[[5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanamide
CID 134262376
(2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide
CID 122683714
2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]pentanamide
CID 134262393
(2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-(2-methoxyethyl)-N-methylbutanamide
CID 134262426
(2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 134262474
CID 163590190
CID 163590190
1-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]cyclopropane-1-carboxamide
CID 122683618
2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone
CID 122683680
CID 142341467
CID 142341467
1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate
CID 118044844

Frequently Asked Questions

What is the IUPAC name of CID 163543078?
The IUPAC name of CID 163543078 (CID 163543078) is not available.
What is the SMILES notation for CID 163543078?
The canonical SMILES for CID 163543078 is CC[C@@H](O[C@]12C[I-]C[C@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)O.
What is the InChIKey of CID 163543078?
The InChIKey is ZQZKUIJZGHAKTD-YDZGXFTCSA-N. The full InChI is InChI=1S/C21H22F2IN2O3/c1-4-16(19(27)28)29-21-10-24-9-12(20(21,2)3)11-8-15(25-26-18(11)21)17-13(22)6-5-7-14(17)23/h5-8,12,16H,4,9-10H2,1-3H3,(H,27,28)/q-1/t12-,16-,21-/m1/s1.
What are the key properties of CID 163543078?
CID 163543078 has a molecular weight of 515.32 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163543078 is sourced from PubChem (CID 163543078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).