CID 23636208

C28H22BrN3O3 — CID 23636208

IUPAC—
SMILESO=C(c1ccc(Br)cc1)[C@@H]1[C@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C28H22BrN3O3/c29-17-13-11-16(12-14-17)24(33)23-22-10-5-15-32(22)28(19-7-2-4-9-21(19)31-26(28)35)27(23)18-6-1-3-8-20(18)30-25(27)34/h1-4,6-9,11-14,22-23H,5,10,15H2,(H,30,34)(H,31,35)/t22-,23+,27-,28-/m1/s1
InChIKeyGTIUKINFONWQJL-ATRCONBKSA-N
MW528.41 g/mol
LogP4.46
Rot. Bonds2

About CID 23636208

CID 23636208 (PubChem CID 23636208) has the molecular formula C28H22BrN3O3 and a molecular weight of 528.41 g/mol.

Molecular Properties

Compound NameCID 23636208
PubChem CID23636208
Molecular FormulaC28H22BrN3O3
Molecular Weight528.41 g/mol
Exact Mass527.08
IUPAC Name—
SMILESO=C(c1ccc(Br)cc1)[C@@H]1[C@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C28H22BrN3O3/c29-17-13-11-16(12-14-17)24(33)23-22-10-5-15-32(22)28(19-7-2-4-9-21(19)31-26(28)35)27(23)18-6-1-3-8-20(18)30-25(27)34/h1-4,6-9,11-14,22-23H,5,10,15H2,(H,30,34)(H,31,35)/t22-,23+,27-,28-/m1/s1
InChIKeyGTIUKINFONWQJL-ATRCONBKSA-N
XLogP4.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.41
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 23636208?
The IUPAC name of CID 23636208 (CID 23636208) is not available.
What is the SMILES notation for CID 23636208?
The canonical SMILES for CID 23636208 is O=C(c1ccc(Br)cc1)[C@@H]1[C@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 23636208?
The InChIKey is GTIUKINFONWQJL-ATRCONBKSA-N. The full InChI is InChI=1S/C28H22BrN3O3/c29-17-13-11-16(12-14-17)24(33)23-22-10-5-15-32(22)28(19-7-2-4-9-21(19)31-26(28)35)27(23)18-6-1-3-8-20(18)30-25(27)34/h1-4,6-9,11-14,22-23H,5,10,15H2,(H,30,34)(H,31,35)/t22-,23+,27-,28-/m1/s1.
What are the key properties of CID 23636208?
CID 23636208 has a molecular weight of 528.41 g/mol, XLogP of 4.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23636208 is sourced from PubChem (CID 23636208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).