CID 58198089

C20H25BrN2O3 — CID 58198089

IUPAC—
SMILESCOC1CCC2(CC1)C(C)(C)c1ccc(Br)cc1C21NC(=O)N(C)C1=O
InChIInChI=1S/C20H25BrN2O3/c1-18(2)14-6-5-12(21)11-15(14)20(16(24)23(3)17(25)22-20)19(18)9-7-13(26-4)8-10-19/h5-6,11,13H,7-10H2,1-4H3,(H,22,25)
InChIKeyQNRGHEFVDXJDKP-UHFFFAOYSA-N
MW421.34 g/mol
LogP3.69
Rot. Bonds1

About CID 58198089

CID 58198089 (PubChem CID 58198089) has the molecular formula C20H25BrN2O3 and a molecular weight of 421.34 g/mol.

Molecular Properties

Compound NameCID 58198089
PubChem CID58198089
Molecular FormulaC20H25BrN2O3
Molecular Weight421.34 g/mol
Exact Mass420.10
IUPAC Name—
SMILESCOC1CCC2(CC1)C(C)(C)c1ccc(Br)cc1C21NC(=O)N(C)C1=O
InChIInChI=1S/C20H25BrN2O3/c1-18(2)14-6-5-12(21)11-15(14)20(16(24)23(3)17(25)22-20)19(18)9-7-13(26-4)8-10-19/h5-6,11,13H,7-10H2,1-4H3,(H,22,25)
InChIKeyQNRGHEFVDXJDKP-UHFFFAOYSA-N
XLogP3.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58198089?
The IUPAC name of CID 58198089 (CID 58198089) is not available.
What is the SMILES notation for CID 58198089?
The canonical SMILES for CID 58198089 is COC1CCC2(CC1)C(C)(C)c1ccc(Br)cc1C21NC(=O)N(C)C1=O.
What is the InChIKey of CID 58198089?
The InChIKey is QNRGHEFVDXJDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3/c1-18(2)14-6-5-12(21)11-15(14)20(16(24)23(3)17(25)22-20)19(18)9-7-13(26-4)8-10-19/h5-6,11,13H,7-10H2,1-4H3,(H,22,25).
What are the key properties of CID 58198089?
CID 58198089 has a molecular weight of 421.34 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58198089 is sourced from PubChem (CID 58198089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).