CID 88863341

C22H18BCl2N3O2 — CID 88863341

IUPAC—
SMILES[B]c1ccc2nc(N(C)c3c(Cl)cc(C(C)(C)O)cc3Cl)c3cc[nH]c(=O)c3c2c1
InChIInChI=1S/C22H18BCl2N3O2/c1-22(2,30)11-8-15(24)19(16(25)9-11)28(3)20-13-6-7-26-21(29)18(13)14-10-12(23)4-5-17(14)27-20/h4-10,30H,1-3H3,(H,26,29)
InChIKeyINMIEGIXKASCJL-UHFFFAOYSA-N
MW438.12 g/mol
LogP4.17
Rot. Bonds3

About CID 88863341

CID 88863341 (PubChem CID 88863341) has the molecular formula C22H18BCl2N3O2 and a molecular weight of 438.12 g/mol.

Molecular Properties

Compound NameCID 88863341
PubChem CID88863341
Molecular FormulaC22H18BCl2N3O2
Molecular Weight438.12 g/mol
Exact Mass437.09
IUPAC Name—
SMILES[B]c1ccc2nc(N(C)c3c(Cl)cc(C(C)(C)O)cc3Cl)c3cc[nH]c(=O)c3c2c1
InChIInChI=1S/C22H18BCl2N3O2/c1-22(2,30)11-8-15(24)19(16(25)9-11)28(3)20-13-6-7-26-21(29)18(13)14-10-12(23)4-5-17(14)27-20/h4-10,30H,1-3H3,(H,26,29)
InChIKeyINMIEGIXKASCJL-UHFFFAOYSA-N
XLogP4.17
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.12
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one
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Frequently Asked Questions

What is the IUPAC name of CID 88863341?
The IUPAC name of CID 88863341 (CID 88863341) is not available.
What is the SMILES notation for CID 88863341?
The canonical SMILES for CID 88863341 is [B]c1ccc2nc(N(C)c3c(Cl)cc(C(C)(C)O)cc3Cl)c3cc[nH]c(=O)c3c2c1.
What is the InChIKey of CID 88863341?
The InChIKey is INMIEGIXKASCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BCl2N3O2/c1-22(2,30)11-8-15(24)19(16(25)9-11)28(3)20-13-6-7-26-21(29)18(13)14-10-12(23)4-5-17(14)27-20/h4-10,30H,1-3H3,(H,26,29).
What are the key properties of CID 88863341?
CID 88863341 has a molecular weight of 438.12 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88863341 is sourced from PubChem (CID 88863341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).