CID 162245482

C34H46BCl2FN7O3 — CID 162245482

IUPAC—
SMILESCN1CCN(c2cccc(C(=O)O)n2)CC1.Cc1cccc(F)c1C1CCN(C(=O)c2cccc(N3CCN(C)CC3)n2)CC1.Cl.Cl.[B]
InChIInChI=1S/C23H29FN4O.C11H15N3O2.B.2ClH/c1-17-5-3-6-19(24)22(17)18-9-11-28(12-10-18)23(29)20-7-4-8-21(25-20)27-15-13-26(2)14-16-27;1-13-5-7-14(8-6-13)10-4-2-3-9(12-10)11(15)16;;;/h3-8,18H,9-16H2,1-2H3;2-4H,5-8H2,1H3,(H,15,16);;2*1H
InChIKeyGYAUJLOLIVAMGD-UHFFFAOYSA-N
MW701.50 g/mol
LogP4.30
Rot. Bonds5

About CID 162245482

CID 162245482 (PubChem CID 162245482) has the molecular formula C34H46BCl2FN7O3 and a molecular weight of 701.50 g/mol.

Molecular Properties

Compound NameCID 162245482
PubChem CID162245482
Molecular FormulaC34H46BCl2FN7O3
Molecular Weight701.50 g/mol
Exact Mass700.31
IUPAC Name—
SMILESCN1CCN(c2cccc(C(=O)O)n2)CC1.Cc1cccc(F)c1C1CCN(C(=O)c2cccc(N3CCN(C)CC3)n2)CC1.Cl.Cl.[B]
InChIInChI=1S/C23H29FN4O.C11H15N3O2.B.2ClH/c1-17-5-3-6-19(24)22(17)18-9-11-28(12-10-18)23(29)20-7-4-8-21(25-20)27-15-13-26(2)14-16-27;1-13-5-7-14(8-6-13)10-4-2-3-9(12-10)11(15)16;;;/h3-8,18H,9-16H2,1-2H3;2-4H,5-8H2,1H3,(H,15,16);;2*1H
InChIKeyGYAUJLOLIVAMGD-UHFFFAOYSA-N
XLogP4.30
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 162245482?
The IUPAC name of CID 162245482 (CID 162245482) is not available.
What is the SMILES notation for CID 162245482?
The canonical SMILES for CID 162245482 is CN1CCN(c2cccc(C(=O)O)n2)CC1.Cc1cccc(F)c1C1CCN(C(=O)c2cccc(N3CCN(C)CC3)n2)CC1.Cl.Cl.[B].
What is the InChIKey of CID 162245482?
The InChIKey is GYAUJLOLIVAMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O.C11H15N3O2.B.2ClH/c1-17-5-3-6-19(24)22(17)18-9-11-28(12-10-18)23(29)20-7-4-8-21(25-20)27-15-13-26(2)14-16-27;1-13-5-7-14(8-6-13)10-4-2-3-9(12-10)11(15)16;;;/h3-8,18H,9-16H2,1-2H3;2-4H,5-8H2,1H3,(H,15,16);;2*1H.
What are the key properties of CID 162245482?
CID 162245482 has a molecular weight of 701.50 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162245482 is sourced from PubChem (CID 162245482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).