CID 102309828

C30H21BrN2O3 — CID 102309828

IUPAC—
SMILESCN1C[C@@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)c3cccc4cccc2c34)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C30H21BrN2O3/c1-33-16-23(26(34)18-12-14-19(31)15-13-18)29(30(33)21-9-2-3-11-24(21)32-28(30)36)22-10-5-7-17-6-4-8-20(25(17)22)27(29)35/h2-15,23H,16H2,1H3,(H,32,36)/t23-,29+,30+/m0/s1
InChIKeyVWRMHJCJYXVROS-NUZLPUNMSA-N
MW537.41 g/mol
LogP5.33
Rot. Bonds2

About CID 102309828

CID 102309828 (PubChem CID 102309828) has the molecular formula C30H21BrN2O3 and a molecular weight of 537.41 g/mol.

Molecular Properties

Compound NameCID 102309828
PubChem CID102309828
Molecular FormulaC30H21BrN2O3
Molecular Weight537.41 g/mol
Exact Mass536.07
IUPAC Name—
SMILESCN1C[C@@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)c3cccc4cccc2c34)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C30H21BrN2O3/c1-33-16-23(26(34)18-12-14-19(31)15-13-18)29(30(33)21-9-2-3-11-24(21)32-28(30)36)22-10-5-7-17-6-4-8-20(25(17)22)27(29)35/h2-15,23H,16H2,1H3,(H,32,36)/t23-,29+,30+/m0/s1
InChIKeyVWRMHJCJYXVROS-NUZLPUNMSA-N
XLogP5.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.41
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 102309828?
The IUPAC name of CID 102309828 (CID 102309828) is not available.
What is the SMILES notation for CID 102309828?
The canonical SMILES for CID 102309828 is CN1C[C@@H](C(=O)c2ccc(Br)cc2)[C@]2(C(=O)c3cccc4cccc2c34)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 102309828?
The InChIKey is VWRMHJCJYXVROS-NUZLPUNMSA-N. The full InChI is InChI=1S/C30H21BrN2O3/c1-33-16-23(26(34)18-12-14-19(31)15-13-18)29(30(33)21-9-2-3-11-24(21)32-28(30)36)22-10-5-7-17-6-4-8-20(25(17)22)27(29)35/h2-15,23H,16H2,1H3,(H,32,36)/t23-,29+,30+/m0/s1.
What are the key properties of CID 102309828?
CID 102309828 has a molecular weight of 537.41 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102309828 is sourced from PubChem (CID 102309828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).