CID 89383890

C17H18BCl2N3O2 — CID 89383890

IUPAC—
SMILES[B]c1cn([C@@H](CC)COC)c(=O)c(N2CCc3cc(Cl)cc(Cl)c32)n1
InChIInChI=1S/C17H18BCl2N3O2/c1-3-12(9-25-2)23-8-14(18)21-16(17(23)24)22-5-4-10-6-11(19)7-13(20)15(10)22/h6-8,12H,3-5,9H2,1-2H3/t12-/m0/s1
InChIKeyLKFQZZJMTSVKEN-LBPRGKRZSA-N
MW378.07 g/mol
LogP2.64
Rot. Bonds5

About CID 89383890

CID 89383890 (PubChem CID 89383890) has the molecular formula C17H18BCl2N3O2 and a molecular weight of 378.07 g/mol.

Molecular Properties

Compound NameCID 89383890
PubChem CID89383890
Molecular FormulaC17H18BCl2N3O2
Molecular Weight378.07 g/mol
Exact Mass377.09
IUPAC Name—
SMILES[B]c1cn([C@@H](CC)COC)c(=O)c(N2CCc3cc(Cl)cc(Cl)c32)n1
InChIInChI=1S/C17H18BCl2N3O2/c1-3-12(9-25-2)23-8-14(18)21-16(17(23)24)22-5-4-10-6-11(19)7-13(20)15(10)22/h6-8,12H,3-5,9H2,1-2H3/t12-/m0/s1
InChIKeyLKFQZZJMTSVKEN-LBPRGKRZSA-N
XLogP2.64
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.07
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89383890?
The IUPAC name of CID 89383890 (CID 89383890) is not available.
What is the SMILES notation for CID 89383890?
The canonical SMILES for CID 89383890 is [B]c1cn([C@@H](CC)COC)c(=O)c(N2CCc3cc(Cl)cc(Cl)c32)n1.
What is the InChIKey of CID 89383890?
The InChIKey is LKFQZZJMTSVKEN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18BCl2N3O2/c1-3-12(9-25-2)23-8-14(18)21-16(17(23)24)22-5-4-10-6-11(19)7-13(20)15(10)22/h6-8,12H,3-5,9H2,1-2H3/t12-/m0/s1.
What are the key properties of CID 89383890?
CID 89383890 has a molecular weight of 378.07 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89383890 is sourced from PubChem (CID 89383890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).