CID 58197043

C20H26BrN3O2 — CID 58197043

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(N)N(C(C)C)C1=O
InChIInChI=1S/C20H26BrN3O2/c1-12(2)24-17(25)20(23-18(24)22)16-10-14(21)5-4-13(16)11-19(20)8-6-15(26-3)7-9-19/h4-5,10,12,15H,6-9,11H2,1-3H3,(H2,22,23)
InChIKeyTWFKOPLPVPKJAO-UHFFFAOYSA-N
MW420.35 g/mol
LogP3.34
Rot. Bonds2

About CID 58197043

CID 58197043 (PubChem CID 58197043) has the molecular formula C20H26BrN3O2 and a molecular weight of 420.35 g/mol.

Molecular Properties

Compound NameCID 58197043
PubChem CID58197043
Molecular FormulaC20H26BrN3O2
Molecular Weight420.35 g/mol
Exact Mass419.12
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(N)N(C(C)C)C1=O
InChIInChI=1S/C20H26BrN3O2/c1-12(2)24-17(25)20(23-18(24)22)16-10-14(21)5-4-13(16)11-19(20)8-6-15(26-3)7-9-19/h4-5,10,12,15H,6-9,11H2,1-3H3,(H2,22,23)
InChIKeyTWFKOPLPVPKJAO-UHFFFAOYSA-N
XLogP3.34
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58197043?
The IUPAC name of CID 58197043 (CID 58197043) is not available.
What is the SMILES notation for CID 58197043?
The canonical SMILES for CID 58197043 is COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(N)N(C(C)C)C1=O.
What is the InChIKey of CID 58197043?
The InChIKey is TWFKOPLPVPKJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O2/c1-12(2)24-17(25)20(23-18(24)22)16-10-14(21)5-4-13(16)11-19(20)8-6-15(26-3)7-9-19/h4-5,10,12,15H,6-9,11H2,1-3H3,(H2,22,23).
What are the key properties of CID 58197043?
CID 58197043 has a molecular weight of 420.35 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197043 is sourced from PubChem (CID 58197043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).