CID 58424324

C22H22BrN3O2 — CID 58424324

IUPAC—
SMILESCN1C(=O)C2(CC3(CCCc4ccccc4C3)Oc3ccc(Br)cc32)N=C1N
InChIInChI=1S/C22H22BrN3O2/c1-26-19(27)22(25-20(26)24)13-21(28-18-9-8-16(23)11-17(18)22)10-4-7-14-5-2-3-6-15(14)12-21/h2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H2,24,25)
InChIKeyRMAKKRJWCVLSOC-UHFFFAOYSA-N
MW440.34 g/mol
LogP3.53
Rot. Bonds

About CID 58424324

CID 58424324 (PubChem CID 58424324) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol.

Molecular Properties

Compound NameCID 58424324
PubChem CID58424324
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC Name—
SMILESCN1C(=O)C2(CC3(CCCc4ccccc4C3)Oc3ccc(Br)cc32)N=C1N
InChIInChI=1S/C22H22BrN3O2/c1-26-19(27)22(25-20(26)24)13-21(28-18-9-8-16(23)11-17(18)22)10-4-7-14-5-2-3-6-15(14)12-21/h2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H2,24,25)
InChIKeyRMAKKRJWCVLSOC-UHFFFAOYSA-N
XLogP3.53
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58424324?
The IUPAC name of CID 58424324 (CID 58424324) is not available.
What is the SMILES notation for CID 58424324?
The canonical SMILES for CID 58424324 is CN1C(=O)C2(CC3(CCCc4ccccc4C3)Oc3ccc(Br)cc32)N=C1N.
What is the InChIKey of CID 58424324?
The InChIKey is RMAKKRJWCVLSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2/c1-26-19(27)22(25-20(26)24)13-21(28-18-9-8-16(23)11-17(18)22)10-4-7-14-5-2-3-6-15(14)12-21/h2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H2,24,25).
What are the key properties of CID 58424324?
CID 58424324 has a molecular weight of 440.34 g/mol, XLogP of 3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58424324 is sourced from PubChem (CID 58424324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).