2-iodo-N-[(2S)-6-iodo-2-naphthalen-2-yl-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide

C25H17I2N3O2 — CID 99709782

IUPAC2-iodo-N-[(2S)-6-iodo-2-naphthalen-2-yl-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
SMILESO=C(NN1C(=O)c2cc(I)ccc2N[C@@H]1c1ccc2ccccc2c1)c1ccccc1I
InChIInChI=1S/C25H17I2N3O2/c26-18-11-12-22-20(14-18)25(32)30(29-24(31)19-7-3-4-8-21(19)27)23(28-22)17-10-9-15-5-1-2-6-16(15)13-17/h1-14,23,28H,(H,29,31)/t23-/m0/s1
InChIKeyWVOCCVICNCKYLW-QHCPKHFHSA-N
MW645.24 g/mol
LogP5.96
Rot. Bonds3

About 2-iodo-N-[(2S)-6-iodo-2-naphthalen-2-yl-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide

2-iodo-N-[(2S)-6-iodo-2-naphthalen-2-yl-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide (PubChem CID 99709782) has the molecular formula C25H17I2N3O2 and a molecular weight of 645.24 g/mol. Its IUPAC name is 2-iodo-N-[(2S)-6-iodo-2-naphthalen-2-yl-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[(2S)-6-iodo-2-naphthalen-2-yl-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
PubChem CID99709782
Molecular FormulaC25H17I2N3O2
Molecular Weight645.24 g/mol
Exact Mass644.94
IUPAC Name2-iodo-N-[(2S)-6-iodo-2-naphthalen-2-yl-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
SMILESO=C(NN1C(=O)c2cc(I)ccc2N[C@@H]1c1ccc2ccccc2c1)c1ccccc1I
InChIInChI=1S/C25H17I2N3O2/c26-18-11-12-22-20(14-18)25(32)30(29-24(31)19-7-3-4-8-21(19)27)23(28-22)17-10-9-15-5-1-2-6-16(15)13-17/h1-14,23,28H,(H,29,31)/t23-/m0/s1
InChIKeyWVOCCVICNCKYLW-QHCPKHFHSA-N
XLogP5.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.24
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[(2S)-6-iodo-2-naphthalen-2-yl-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The IUPAC name of 2-iodo-N-[(2S)-6-iodo-2-naphthalen-2-yl-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide (CID 99709782) is 2-iodo-N-[(2S)-6-iodo-2-naphthalen-2-yl-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide.
What is the SMILES notation for 2-iodo-N-[(2S)-6-iodo-2-naphthalen-2-yl-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The canonical SMILES for 2-iodo-N-[(2S)-6-iodo-2-naphthalen-2-yl-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide is O=C(NN1C(=O)c2cc(I)ccc2N[C@@H]1c1ccc2ccccc2c1)c1ccccc1I.
What is the InChIKey of 2-iodo-N-[(2S)-6-iodo-2-naphthalen-2-yl-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
The InChIKey is WVOCCVICNCKYLW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H17I2N3O2/c26-18-11-12-22-20(14-18)25(32)30(29-24(31)19-7-3-4-8-21(19)27)23(28-22)17-10-9-15-5-1-2-6-16(15)13-17/h1-14,23,28H,(H,29,31)/t23-/m0/s1.
What are the key properties of 2-iodo-N-[(2S)-6-iodo-2-naphthalen-2-yl-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide?
2-iodo-N-[(2S)-6-iodo-2-naphthalen-2-yl-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide has a molecular weight of 645.24 g/mol, XLogP of 5.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[(2S)-6-iodo-2-naphthalen-2-yl-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide is sourced from PubChem (CID 99709782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).