CID 87873503

C17H16AsCl2FN2O3 — CID 87873503

IUPAC—
SMILESCl.O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC([As])C3)c(F)cc2c1=O
InChIInChI=1S/C17H15AsClFN2O3.ClH/c18-8-3-4-21(6-8)15-12(20)5-10-14(13(15)19)22(9-1-2-9)7-11(16(10)23)17(24)25;/h5,7-9H,1-4,6H2,(H,24,25);1H
InChIKeyMJVCRWRGJWNFLU-UHFFFAOYSA-N
MW461.15 g/mol
LogP3.42
Rot. Bonds3

About CID 87873503

CID 87873503 (PubChem CID 87873503) has the molecular formula C17H16AsCl2FN2O3 and a molecular weight of 461.15 g/mol.

Molecular Properties

Compound NameCID 87873503
PubChem CID87873503
Molecular FormulaC17H16AsCl2FN2O3
Molecular Weight461.15 g/mol
Exact Mass459.97
IUPAC Name—
SMILESCl.O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC([As])C3)c(F)cc2c1=O
InChIInChI=1S/C17H15AsClFN2O3.ClH/c18-8-3-4-21(6-8)15-12(20)5-10-14(13(15)19)22(9-1-2-9)7-11(16(10)23)17(24)25;/h5,7-9H,1-4,6H2,(H,24,25);1H
InChIKeyMJVCRWRGJWNFLU-UHFFFAOYSA-N
XLogP3.42
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.15
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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8-chloro-1-cyclopropyl-6-fluoro-7-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
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8-chloro-1-cyclopropyl-7-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
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CID 11316839
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7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
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8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 53493667
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of CID 87873503?
The IUPAC name of CID 87873503 (CID 87873503) is not available.
What is the SMILES notation for CID 87873503?
The canonical SMILES for CID 87873503 is Cl.O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC([As])C3)c(F)cc2c1=O.
What is the InChIKey of CID 87873503?
The InChIKey is MJVCRWRGJWNFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15AsClFN2O3.ClH/c18-8-3-4-21(6-8)15-12(20)5-10-14(13(15)19)22(9-1-2-9)7-11(16(10)23)17(24)25;/h5,7-9H,1-4,6H2,(H,24,25);1H.
What are the key properties of CID 87873503?
CID 87873503 has a molecular weight of 461.15 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87873503 is sourced from PubChem (CID 87873503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).