CID 95371339

C28H21BrClN3O3 — CID 95371339

IUPAC—
SMILESO=C(c1ccc(Br)cc1)[C@@H]1[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C28H21BrClN3O3/c29-16-9-7-15(8-10-16)23(34)24-27(18-4-1-2-5-20(18)31-25(27)35)22-6-3-13-33(22)28(24)19-14-17(30)11-12-21(19)32-26(28)36/h1-2,4-5,7-12,14,22,24H,3,6,13H2,(H,31,35)(H,32,36)/t22-,24+,27-,28+/m0/s1
InChIKeyPNDSHIATOJKPKN-ZNSCEPEASA-N
MW562.85 g/mol
LogP5.12
Rot. Bonds2

About CID 95371339

CID 95371339 (PubChem CID 95371339) has the molecular formula C28H21BrClN3O3 and a molecular weight of 562.85 g/mol.

Molecular Properties

Compound NameCID 95371339
PubChem CID95371339
Molecular FormulaC28H21BrClN3O3
Molecular Weight562.85 g/mol
Exact Mass561.05
IUPAC Name—
SMILESO=C(c1ccc(Br)cc1)[C@@H]1[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C28H21BrClN3O3/c29-16-9-7-15(8-10-16)23(34)24-27(18-4-1-2-5-20(18)31-25(27)35)22-6-3-13-33(22)28(24)19-14-17(30)11-12-21(19)32-26(28)36/h1-2,4-5,7-12,14,22,24H,3,6,13H2,(H,31,35)(H,32,36)/t22-,24+,27-,28+/m0/s1
InChIKeyPNDSHIATOJKPKN-ZNSCEPEASA-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 95371339?
The IUPAC name of CID 95371339 (CID 95371339) is not available.
What is the SMILES notation for CID 95371339?
The canonical SMILES for CID 95371339 is O=C(c1ccc(Br)cc1)[C@@H]1[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of CID 95371339?
The InChIKey is PNDSHIATOJKPKN-ZNSCEPEASA-N. The full InChI is InChI=1S/C28H21BrClN3O3/c29-16-9-7-15(8-10-16)23(34)24-27(18-4-1-2-5-20(18)31-25(27)35)22-6-3-13-33(22)28(24)19-14-17(30)11-12-21(19)32-26(28)36/h1-2,4-5,7-12,14,22,24H,3,6,13H2,(H,31,35)(H,32,36)/t22-,24+,27-,28+/m0/s1.
What are the key properties of CID 95371339?
CID 95371339 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 95371339 is sourced from PubChem (CID 95371339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).