CID 139218137

C26H19BrN2O3 — CID 139218137

IUPAC—
SMILESCN1C[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@]12C(=O)Nc1cc(Br)ccc12
InChIInChI=1S/C26H19BrN2O3/c1-29-14-20(15-7-3-2-4-8-15)25(22(30)17-9-5-6-10-18(17)23(25)31)26(29)19-12-11-16(27)13-21(19)28-24(26)32/h2-13,20H,14H2,1H3,(H,28,32)/t20-,26-/m1/s1
InChIKeyFCMJLZHBWVADRS-FQRUVTKNSA-N
MW487.35 g/mol
LogP4.39
Rot. Bonds1

About CID 139218137

CID 139218137 (PubChem CID 139218137) has the molecular formula C26H19BrN2O3 and a molecular weight of 487.35 g/mol.

Molecular Properties

Compound NameCID 139218137
PubChem CID139218137
Molecular FormulaC26H19BrN2O3
Molecular Weight487.35 g/mol
Exact Mass486.06
IUPAC Name—
SMILESCN1C[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@]12C(=O)Nc1cc(Br)ccc12
InChIInChI=1S/C26H19BrN2O3/c1-29-14-20(15-7-3-2-4-8-15)25(22(30)17-9-5-6-10-18(17)23(25)31)26(29)19-12-11-16(27)13-21(19)28-24(26)32/h2-13,20H,14H2,1H3,(H,28,32)/t20-,26-/m1/s1
InChIKeyFCMJLZHBWVADRS-FQRUVTKNSA-N
XLogP4.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139218137?
The IUPAC name of CID 139218137 (CID 139218137) is not available.
What is the SMILES notation for CID 139218137?
The canonical SMILES for CID 139218137 is CN1C[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@]12C(=O)Nc1cc(Br)ccc12.
What is the InChIKey of CID 139218137?
The InChIKey is FCMJLZHBWVADRS-FQRUVTKNSA-N. The full InChI is InChI=1S/C26H19BrN2O3/c1-29-14-20(15-7-3-2-4-8-15)25(22(30)17-9-5-6-10-18(17)23(25)31)26(29)19-12-11-16(27)13-21(19)28-24(26)32/h2-13,20H,14H2,1H3,(H,28,32)/t20-,26-/m1/s1.
What are the key properties of CID 139218137?
CID 139218137 has a molecular weight of 487.35 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139218137 is sourced from PubChem (CID 139218137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).