CID 163296591

C15H17BClFN2O6 — CID 163296591

IUPAC—
SMILES[B]C1(O)CN(CC(=O)O)CC(O)(O)C1CNC(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C15H17BClFN2O6/c16-14(24)6-20(5-12(21)22)7-15(25,26)11(14)4-19-13(23)8-1-9(17)3-10(18)2-8/h1-3,11,24-26H,4-7H2,(H,19,23)(H,21,22)
InChIKeyIUUJGMQFZNLLIA-UHFFFAOYSA-N
MW386.57 g/mol
LogP-1.24
Rot. Bonds5

About CID 163296591

CID 163296591 (PubChem CID 163296591) has the molecular formula C15H17BClFN2O6 and a molecular weight of 386.57 g/mol.

Molecular Properties

Compound NameCID 163296591
PubChem CID163296591
Molecular FormulaC15H17BClFN2O6
Molecular Weight386.57 g/mol
Exact Mass386.09
IUPAC Name—
SMILES[B]C1(O)CN(CC(=O)O)CC(O)(O)C1CNC(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C15H17BClFN2O6/c16-14(24)6-20(5-12(21)22)7-15(25,26)11(14)4-19-13(23)8-1-9(17)3-10(18)2-8/h1-3,11,24-26H,4-7H2,(H,19,23)(H,21,22)
InChIKeyIUUJGMQFZNLLIA-UHFFFAOYSA-N
XLogP-1.24
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 163296591?
The IUPAC name of CID 163296591 (CID 163296591) is not available.
What is the SMILES notation for CID 163296591?
The canonical SMILES for CID 163296591 is [B]C1(O)CN(CC(=O)O)CC(O)(O)C1CNC(=O)c1cc(F)cc(Cl)c1.
What is the InChIKey of CID 163296591?
The InChIKey is IUUJGMQFZNLLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BClFN2O6/c16-14(24)6-20(5-12(21)22)7-15(25,26)11(14)4-19-13(23)8-1-9(17)3-10(18)2-8/h1-3,11,24-26H,4-7H2,(H,19,23)(H,21,22).
What are the key properties of CID 163296591?
CID 163296591 has a molecular weight of 386.57 g/mol, XLogP of -1.24, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163296591 is sourced from PubChem (CID 163296591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).