CID 145466882

C39H35BClF2N9O3 — CID 145466882

IUPAC—
SMILESCc1ccc(-c2ccccn2)nc1-c1ncc(F)c(N2CCOCC2)n1.[B]c1cc(Cl)c(O)c(-c2cc(C)cc(-c3ncc(F)c(N4CCOCC4)n3)n2)c1
InChIInChI=1S/C20H17BClFN4O2.C19H18FN5O/c1-11-6-16(13-8-12(21)9-14(22)18(13)28)25-17(7-11)19-24-10-15(23)20(26-19)27-2-4-29-5-3-27;1-13-5-6-16(15-4-2-3-7-21-15)23-17(13)18-22-12-14(20)19(24-18)25-8-10-26-11-9-25/h6-10,28H,2-5H2,1H3;2-7,12H,8-11H2,1H3
InChIKeySQIYDLYLAQZFKQ-UHFFFAOYSA-N
MW762.03 g/mol
LogP5.53
Rot. Bonds6

About CID 145466882

CID 145466882 (PubChem CID 145466882) has the molecular formula C39H35BClF2N9O3 and a molecular weight of 762.03 g/mol.

Molecular Properties

Compound NameCID 145466882
PubChem CID145466882
Molecular FormulaC39H35BClF2N9O3
Molecular Weight762.03 g/mol
Exact Mass761.26
IUPAC Name—
SMILESCc1ccc(-c2ccccn2)nc1-c1ncc(F)c(N2CCOCC2)n1.[B]c1cc(Cl)c(O)c(-c2cc(C)cc(-c3ncc(F)c(N4CCOCC4)n3)n2)c1
InChIInChI=1S/C20H17BClFN4O2.C19H18FN5O/c1-11-6-16(13-8-12(21)9-14(22)18(13)28)25-17(7-11)19-24-10-15(23)20(26-19)27-2-4-29-5-3-27;1-13-5-6-16(15-4-2-3-7-21-15)23-17(13)18-22-12-14(20)19(24-18)25-8-10-26-11-9-25/h6-10,28H,2-5H2,1H3;2-7,12H,8-11H2,1H3
InChIKeySQIYDLYLAQZFKQ-UHFFFAOYSA-N
XLogP5.53
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.03
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze CID 145466882 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 145466882?
The IUPAC name of CID 145466882 (CID 145466882) is not available.
What is the SMILES notation for CID 145466882?
The canonical SMILES for CID 145466882 is Cc1ccc(-c2ccccn2)nc1-c1ncc(F)c(N2CCOCC2)n1.[B]c1cc(Cl)c(O)c(-c2cc(C)cc(-c3ncc(F)c(N4CCOCC4)n3)n2)c1.
What is the InChIKey of CID 145466882?
The InChIKey is SQIYDLYLAQZFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BClFN4O2.C19H18FN5O/c1-11-6-16(13-8-12(21)9-14(22)18(13)28)25-17(7-11)19-24-10-15(23)20(26-19)27-2-4-29-5-3-27;1-13-5-6-16(15-4-2-3-7-21-15)23-17(13)18-22-12-14(20)19(24-18)25-8-10-26-11-9-25/h6-10,28H,2-5H2,1H3;2-7,12H,8-11H2,1H3.
What are the key properties of CID 145466882?
CID 145466882 has a molecular weight of 762.03 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145466882 is sourced from PubChem (CID 145466882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).