CID 139224819

C33H22BrN3O2 — CID 139224819

IUPAC—
SMILESCN1C[C@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C33H22BrN3O2/c1-37-18-25(19-14-16-20(34)17-15-19)32(30(38)21-8-2-3-9-22(21)31(32)39)33(37)24-11-5-4-10-23(24)28-29(33)36-27-13-7-6-12-26(27)35-28/h2-17,25H,18H2,1H3/t25-,33+/m1/s1
InChIKeyBNBNGIBAXLCOSW-HPMVVLTCSA-N
MW572.46 g/mol
LogP6.41
Rot. Bonds1

About CID 139224819

CID 139224819 (PubChem CID 139224819) has the molecular formula C33H22BrN3O2 and a molecular weight of 572.46 g/mol.

Molecular Properties

Compound NameCID 139224819
PubChem CID139224819
Molecular FormulaC33H22BrN3O2
Molecular Weight572.46 g/mol
Exact Mass571.09
IUPAC Name—
SMILESCN1C[C@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C33H22BrN3O2/c1-37-18-25(19-14-16-20(34)17-15-19)32(30(38)21-8-2-3-9-22(21)31(32)39)33(37)24-11-5-4-10-23(24)28-29(33)36-27-13-7-6-12-26(27)35-28/h2-17,25H,18H2,1H3/t25-,33+/m1/s1
InChIKeyBNBNGIBAXLCOSW-HPMVVLTCSA-N
XLogP6.41
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.46
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 139224819?
The IUPAC name of CID 139224819 (CID 139224819) is not available.
What is the SMILES notation for CID 139224819?
The canonical SMILES for CID 139224819 is CN1C[C@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)[C@@]12c1ccccc1-c1nc3ccccc3nc12.
What is the InChIKey of CID 139224819?
The InChIKey is BNBNGIBAXLCOSW-HPMVVLTCSA-N. The full InChI is InChI=1S/C33H22BrN3O2/c1-37-18-25(19-14-16-20(34)17-15-19)32(30(38)21-8-2-3-9-22(21)31(32)39)33(37)24-11-5-4-10-23(24)28-29(33)36-27-13-7-6-12-26(27)35-28/h2-17,25H,18H2,1H3/t25-,33+/m1/s1.
What are the key properties of CID 139224819?
CID 139224819 has a molecular weight of 572.46 g/mol, XLogP of 6.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139224819 is sourced from PubChem (CID 139224819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).