CID 58197520

C22H21BrN2O2 — CID 58197520

IUPAC—
SMILESCN1C(=O)NC2(C1=O)c1cc(Br)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C22H21BrN2O2/c1-25-19(26)22(24-20(25)27)18-12-17(23)7-6-16(18)13-21(22)10-8-14-4-2-3-5-15(14)9-11-21/h2-7,12H,8-11,13H2,1H3,(H,24,27)
InChIKeyDFJXHGRHQGKYID-UHFFFAOYSA-N
MW425.33 g/mol
LogP3.95
Rot. Bonds

About CID 58197520

CID 58197520 (PubChem CID 58197520) has the molecular formula C22H21BrN2O2 and a molecular weight of 425.33 g/mol.

Molecular Properties

Compound NameCID 58197520
PubChem CID58197520
Molecular FormulaC22H21BrN2O2
Molecular Weight425.33 g/mol
Exact Mass424.08
IUPAC Name—
SMILESCN1C(=O)NC2(C1=O)c1cc(Br)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C22H21BrN2O2/c1-25-19(26)22(24-20(25)27)18-12-17(23)7-6-16(18)13-21(22)10-8-14-4-2-3-5-15(14)9-11-21/h2-7,12H,8-11,13H2,1H3,(H,24,27)
InChIKeyDFJXHGRHQGKYID-UHFFFAOYSA-N
XLogP3.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one
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CID 58198089
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CID 158618007
CID 58197589
CID 58197589
CID 58197419
CID 58197419
CID 158688268
CID 158688268
5',5'-dimethylspiro[2,4-dihydro-1H-naphthalene-3,4'-pyrrolidine]-2'-one
CID 66108929
6'-bromospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one
CID 58197583
17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one
CID 163454523

Frequently Asked Questions

What is the IUPAC name of CID 58197520?
The IUPAC name of CID 58197520 (CID 58197520) is not available.
What is the SMILES notation for CID 58197520?
The canonical SMILES for CID 58197520 is CN1C(=O)NC2(C1=O)c1cc(Br)ccc1CC21CCc2ccccc2CC1.
What is the InChIKey of CID 58197520?
The InChIKey is DFJXHGRHQGKYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2/c1-25-19(26)22(24-20(25)27)18-12-17(23)7-6-16(18)13-21(22)10-8-14-4-2-3-5-15(14)9-11-21/h2-7,12H,8-11,13H2,1H3,(H,24,27).
What are the key properties of CID 58197520?
CID 58197520 has a molecular weight of 425.33 g/mol, XLogP of 3.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197520 is sourced from PubChem (CID 58197520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).