CID 57412256

C27H22BrN3O4 — CID 57412256

IUPAC—
SMILESCOC(=O)[C@@H]1N[C@@]2(C(=O)Nc3ccc(C)cc32)[C@]2(C(=O)Nc3ccccc32)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C27H22BrN3O4/c1-14-7-12-20-18(13-14)27(25(34)30-20)26(17-5-3-4-6-19(17)29-24(26)33)21(22(31-27)23(32)35-2)15-8-10-16(28)11-9-15/h3-13,21-22,31H,1-2H3,(H,29,33)(H,30,34)/t21-,22+,26-,27-/m0/s1
InChIKeyWSJUPHOPEMCLSG-ZKBLBJRCSA-N
MW532.39 g/mol
LogP3.72
Rot. Bonds2

About CID 57412256

CID 57412256 (PubChem CID 57412256) has the molecular formula C27H22BrN3O4 and a molecular weight of 532.39 g/mol.

Molecular Properties

Compound NameCID 57412256
PubChem CID57412256
Molecular FormulaC27H22BrN3O4
Molecular Weight532.39 g/mol
Exact Mass531.08
IUPAC Name—
SMILESCOC(=O)[C@@H]1N[C@@]2(C(=O)Nc3ccc(C)cc32)[C@]2(C(=O)Nc3ccccc32)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C27H22BrN3O4/c1-14-7-12-20-18(13-14)27(25(34)30-20)26(17-5-3-4-6-19(17)29-24(26)33)21(22(31-27)23(32)35-2)15-8-10-16(28)11-9-15/h3-13,21-22,31H,1-2H3,(H,29,33)(H,30,34)/t21-,22+,26-,27-/m0/s1
InChIKeyWSJUPHOPEMCLSG-ZKBLBJRCSA-N
XLogP3.72
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.39
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 57412256?
The IUPAC name of CID 57412256 (CID 57412256) is not available.
What is the SMILES notation for CID 57412256?
The canonical SMILES for CID 57412256 is COC(=O)[C@@H]1N[C@@]2(C(=O)Nc3ccc(C)cc32)[C@]2(C(=O)Nc3ccccc32)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of CID 57412256?
The InChIKey is WSJUPHOPEMCLSG-ZKBLBJRCSA-N. The full InChI is InChI=1S/C27H22BrN3O4/c1-14-7-12-20-18(13-14)27(25(34)30-20)26(17-5-3-4-6-19(17)29-24(26)33)21(22(31-27)23(32)35-2)15-8-10-16(28)11-9-15/h3-13,21-22,31H,1-2H3,(H,29,33)(H,30,34)/t21-,22+,26-,27-/m0/s1.
What are the key properties of CID 57412256?
CID 57412256 has a molecular weight of 532.39 g/mol, XLogP of 3.72, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57412256 is sourced from PubChem (CID 57412256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).