N-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide

C26H22BrN3O3 — CID 118053015

IUPACN-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide
SMILESO=C(Nc1nc2cc(Br)ccc2c(=O)n1C[C@@H]1CCC(c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C26H22BrN3O3/c27-19-11-13-21-22(15-19)28-26(29-24(31)18-9-5-2-6-10-18)30(25(21)32)16-20-12-14-23(33-20)17-7-3-1-4-8-17/h1-11,13,15,20,23H,12,14,16H2,(H,28,29,31)/t20-,23?/m0/s1
InChIKeyHWWSMHVVRITVNA-AJZOCDQUSA-N
MW504.38 g/mol
LogP5.33
Rot. Bonds5

About N-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide

N-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide (PubChem CID 118053015) has the molecular formula C26H22BrN3O3 and a molecular weight of 504.38 g/mol. Its IUPAC name is N-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide.

Molecular Properties

Compound NameN-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide
PubChem CID118053015
Molecular FormulaC26H22BrN3O3
Molecular Weight504.38 g/mol
Exact Mass503.08
IUPAC NameN-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide
SMILESO=C(Nc1nc2cc(Br)ccc2c(=O)n1C[C@@H]1CCC(c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C26H22BrN3O3/c27-19-11-13-21-22(15-19)28-26(29-24(31)18-9-5-2-6-10-18)30(25(21)32)16-20-12-14-23(33-20)17-7-3-1-4-8-17/h1-11,13,15,20,23H,12,14,16H2,(H,28,29,31)/t20-,23?/m0/s1
InChIKeyHWWSMHVVRITVNA-AJZOCDQUSA-N
XLogP5.33
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide?
The IUPAC name of N-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide (CID 118053015) is N-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide.
What is the SMILES notation for N-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide?
The canonical SMILES for N-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide is O=C(Nc1nc2cc(Br)ccc2c(=O)n1C[C@@H]1CCC(c2ccccc2)O1)c1ccccc1.
What is the InChIKey of N-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide?
The InChIKey is HWWSMHVVRITVNA-AJZOCDQUSA-N. The full InChI is InChI=1S/C26H22BrN3O3/c27-19-11-13-21-22(15-19)28-26(29-24(31)18-9-5-2-6-10-18)30(25(21)32)16-20-12-14-23(33-20)17-7-3-1-4-8-17/h1-11,13,15,20,23H,12,14,16H2,(H,28,29,31)/t20-,23?/m0/s1.
What are the key properties of N-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide?
N-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide has a molecular weight of 504.38 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bromo-4-oxo-3-[[(2S)-5-phenyloxolan-2-yl]methyl]quinazolin-2-yl]benzamide is sourced from PubChem (CID 118053015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).