CID 58197077

C21H20BrN3O2 — CID 58197077

IUPAC—
SMILESCN1C(=O)C2(N=C1N)c1cc(Br)ccc1OC21CCc2ccccc2CC1
InChIInChI=1S/C21H20BrN3O2/c1-25-18(26)21(24-19(25)23)16-12-15(22)6-7-17(16)27-20(21)10-8-13-4-2-3-5-14(13)9-11-20/h2-7,12H,8-11H2,1H3,(H2,23,24)
InChIKeyWFVXQWPNKYISPR-UHFFFAOYSA-N
MW426.31 g/mol
LogP3.14
Rot. Bonds

About CID 58197077

CID 58197077 (PubChem CID 58197077) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol.

Molecular Properties

Compound NameCID 58197077
PubChem CID58197077
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name—
SMILESCN1C(=O)C2(N=C1N)c1cc(Br)ccc1OC21CCc2ccccc2CC1
InChIInChI=1S/C21H20BrN3O2/c1-25-18(26)21(24-19(25)23)16-12-15(22)6-7-17(16)27-20(21)10-8-13-4-2-3-5-14(13)9-11-20/h2-7,12H,8-11H2,1H3,(H2,23,24)
InChIKeyWFVXQWPNKYISPR-UHFFFAOYSA-N
XLogP3.14
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze CID 58197077 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 58197077?
The IUPAC name of CID 58197077 (CID 58197077) is not available.
What is the SMILES notation for CID 58197077?
The canonical SMILES for CID 58197077 is CN1C(=O)C2(N=C1N)c1cc(Br)ccc1OC21CCc2ccccc2CC1.
What is the InChIKey of CID 58197077?
The InChIKey is WFVXQWPNKYISPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-25-18(26)21(24-19(25)23)16-12-15(22)6-7-17(16)27-20(21)10-8-13-4-2-3-5-14(13)9-11-20/h2-7,12H,8-11H2,1H3,(H2,23,24).
What are the key properties of CID 58197077?
CID 58197077 has a molecular weight of 426.31 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197077 is sourced from PubChem (CID 58197077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).