CID 169190903

C26H34BF2N3O3 — CID 169190903

IUPAC—
SMILESCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.[B]C1(NC2CCCCC2)CCC(F)(F)CC1
InChIInChI=1S/C14H14N2O3.C12H20BF2N/c1-8-2-3-10-9(6-8)7-16(14(10)19)11-4-5-12(17)15-13(11)18;13-11(6-8-12(14,15)9-7-11)16-10-4-2-1-3-5-10/h2-3,6,11H,4-5,7H2,1H3,(H,15,17,18);10,16H,1-9H2
InChIKeyRKBMIBFIFJQDNY-UHFFFAOYSA-N
MW485.38 g/mol
LogP3.74
Rot. Bonds3

About CID 169190903

CID 169190903 (PubChem CID 169190903) has the molecular formula C26H34BF2N3O3 and a molecular weight of 485.38 g/mol.

Molecular Properties

Compound NameCID 169190903
PubChem CID169190903
Molecular FormulaC26H34BF2N3O3
Molecular Weight485.38 g/mol
Exact Mass485.27
IUPAC Name—
SMILESCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.[B]C1(NC2CCCCC2)CCC(F)(F)CC1
InChIInChI=1S/C14H14N2O3.C12H20BF2N/c1-8-2-3-10-9(6-8)7-16(14(10)19)11-4-5-12(17)15-13(11)18;13-11(6-8-12(14,15)9-7-11)16-10-4-2-1-3-5-10/h2-3,6,11H,4-5,7H2,1H3,(H,15,17,18);10,16H,1-9H2
InChIKeyRKBMIBFIFJQDNY-UHFFFAOYSA-N
XLogP3.74
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohexylamino)-4,4-difluorocyclohexan-1-ol;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 169190639
N-cyclohexyl-2,2-difluorospiro[3.3]heptan-6-amine;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 169190956
ethane;N-[(1-methylcyclopropyl)methyl]cyclohexanamine;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 169190823
N-cyclohexyl-1-oxothian-4-amine;ethane;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 169190900
ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247
3-(6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391960
3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 161477163
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzenesulfonamide
CID 164938673
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391942
3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177161115
3-[6-(2-bromoethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167274132
N-ethylcyclopentanamine;3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;thiohypoiodous acid
CID 153392033

Frequently Asked Questions

What is the IUPAC name of CID 169190903?
The IUPAC name of CID 169190903 (CID 169190903) is not available.
What is the SMILES notation for CID 169190903?
The canonical SMILES for CID 169190903 is Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.[B]C1(NC2CCCCC2)CCC(F)(F)CC1.
What is the InChIKey of CID 169190903?
The InChIKey is RKBMIBFIFJQDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3.C12H20BF2N/c1-8-2-3-10-9(6-8)7-16(14(10)19)11-4-5-12(17)15-13(11)18;13-11(6-8-12(14,15)9-7-11)16-10-4-2-1-3-5-10/h2-3,6,11H,4-5,7H2,1H3,(H,15,17,18);10,16H,1-9H2.
What are the key properties of CID 169190903?
CID 169190903 has a molecular weight of 485.38 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169190903 is sourced from PubChem (CID 169190903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).