CID 98165810

C28H21BrClN3O3 — CID 98165810

IUPAC—
SMILESO=C(c1ccc(Br)cc1)[C@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C28H21BrClN3O3/c29-16-12-10-15(11-13-16)24(34)22-21-9-4-14-33(21)28(18-6-3-7-19(30)23(18)32-26(28)36)27(22)17-5-1-2-8-20(17)31-25(27)35/h1-3,5-8,10-13,21-22H,4,9,14H2,(H,31,35)(H,32,36)/t21-,22+,27+,28+/m0/s1
InChIKeyZGKAYFNNHKDJHQ-ZMRCCQFYSA-N
MW562.85 g/mol
LogP5.12
Rot. Bonds2

About CID 98165810

CID 98165810 (PubChem CID 98165810) has the molecular formula C28H21BrClN3O3 and a molecular weight of 562.85 g/mol.

Molecular Properties

Compound NameCID 98165810
PubChem CID98165810
Molecular FormulaC28H21BrClN3O3
Molecular Weight562.85 g/mol
Exact Mass561.05
IUPAC Name—
SMILESO=C(c1ccc(Br)cc1)[C@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C28H21BrClN3O3/c29-16-12-10-15(11-13-16)24(34)22-21-9-4-14-33(21)28(18-6-3-7-19(30)23(18)32-26(28)36)27(22)17-5-1-2-8-20(17)31-25(27)35/h1-3,5-8,10-13,21-22H,4,9,14H2,(H,31,35)(H,32,36)/t21-,22+,27+,28+/m0/s1
InChIKeyZGKAYFNNHKDJHQ-ZMRCCQFYSA-N
XLogP5.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.85
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 98165810?
The IUPAC name of CID 98165810 (CID 98165810) is not available.
What is the SMILES notation for CID 98165810?
The canonical SMILES for CID 98165810 is O=C(c1ccc(Br)cc1)[C@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 98165810?
The InChIKey is ZGKAYFNNHKDJHQ-ZMRCCQFYSA-N. The full InChI is InChI=1S/C28H21BrClN3O3/c29-16-12-10-15(11-13-16)24(34)22-21-9-4-14-33(21)28(18-6-3-7-19(30)23(18)32-26(28)36)27(22)17-5-1-2-8-20(17)31-25(27)35/h1-3,5-8,10-13,21-22H,4,9,14H2,(H,31,35)(H,32,36)/t21-,22+,27+,28+/m0/s1.
What are the key properties of CID 98165810?
CID 98165810 has a molecular weight of 562.85 g/mol, XLogP of 5.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98165810 is sourced from PubChem (CID 98165810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).