CID 163644917

C21H23ClFIN5O2- — CID 163644917

IUPAC—
SMILESO=c1n(CCCN2C3C[I-]C2CC(OCc2ccccc2F)C3)nc2ccc(Cl)nn12
InChIInChI=1S/C21H23ClFIN5O2/c22-18-6-7-20-26-28(21(30)29(20)25-18)9-3-8-27-15-10-16(11-19(27)24-12-15)31-13-14-4-1-2-5-17(14)23/h1-2,4-7,15-16,19H,3,8-13H2/q-1
InChIKeyYIBGMZUHEBPWGJ-UHFFFAOYSA-N
MW558.80 g/mol
LogP-0.45
Rot. Bonds7

About CID 163644917

CID 163644917 (PubChem CID 163644917) has the molecular formula C21H23ClFIN5O2- and a molecular weight of 558.80 g/mol.

Molecular Properties

Compound NameCID 163644917
PubChem CID163644917
Molecular FormulaC21H23ClFIN5O2-
Molecular Weight558.80 g/mol
Exact Mass558.06
IUPAC Name—
SMILESO=c1n(CCCN2C3C[I-]C2CC(OCc2ccccc2F)C3)nc2ccc(Cl)nn12
InChIInChI=1S/C21H23ClFIN5O2/c22-18-6-7-20-26-28(21(30)29(20)25-18)9-3-8-27-15-10-16(11-19(27)24-12-15)31-13-14-4-1-2-5-17(14)23/h1-2,4-7,15-16,19H,3,8-13H2/q-1
InChIKeyYIBGMZUHEBPWGJ-UHFFFAOYSA-N
XLogP-0.45
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.80
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 159304256
2-[(2Z)-3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyiminopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[(2E)-3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyiminopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 161432367
N-[(2,5-dimethyl-1,2,4-triazol-3-yl)-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamoyl]-N-methylformamide
CID 89007848
6-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-8H-imidazo[1,2-c]pyrimidine-5,7-dione;phenyl N-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenoxycarbonylcarbamate
CID 158113007
3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;3-[(2-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane;8-methyl-8-azabicyclo[3.2.1]octan-3-ol;hydrochloride
CID 159234164
4-ethyl-2-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-5-pyridin-3-yl-1,2,4-triazol-3-one;oxalic acid
CID 68675625
1-(2,4-difluorophenyl)sulfonyl-3-[(2-fluorophenyl)methoxy]azetidine
CID 53089815
N-[1-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-methylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propan-2-yl]acetamide
CID 89164149
6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid
CID 68675315
2-[(2-fluorophenyl)methoxy]cyclohexan-1-one
CID 13476787
(3S)-3-[(2-fluorophenyl)methoxy]pyrrolidine
CID 66520009
3-[(2-fluorophenyl)methoxy]pyrrolidine
CID 14497371

Frequently Asked Questions

What is the IUPAC name of CID 163644917?
The IUPAC name of CID 163644917 (CID 163644917) is not available.
What is the SMILES notation for CID 163644917?
The canonical SMILES for CID 163644917 is O=c1n(CCCN2C3C[I-]C2CC(OCc2ccccc2F)C3)nc2ccc(Cl)nn12.
What is the InChIKey of CID 163644917?
The InChIKey is YIBGMZUHEBPWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFIN5O2/c22-18-6-7-20-26-28(21(30)29(20)25-18)9-3-8-27-15-10-16(11-19(27)24-12-15)31-13-14-4-1-2-5-17(14)23/h1-2,4-7,15-16,19H,3,8-13H2/q-1.
What are the key properties of CID 163644917?
CID 163644917 has a molecular weight of 558.80 g/mol, XLogP of -0.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163644917 is sourced from PubChem (CID 163644917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).