N-[7-bromo-3-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]-4-oxoquinazolin-2-yl]benzamide

C26H21BrFN3O3 — CID 118053020

IUPACN-[7-bromo-3-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]-4-oxoquinazolin-2-yl]benzamide
SMILESO=C(Nc1nc2cc(Br)ccc2c(=O)n1CC1CCC(c2ccc(F)cc2)O1)c1ccccc1
InChIInChI=1S/C26H21BrFN3O3/c27-18-8-12-21-22(14-18)29-26(30-24(32)17-4-2-1-3-5-17)31(25(21)33)15-20-11-13-23(34-20)16-6-9-19(28)10-7-16/h1-10,12,14,20,23H,11,13,15H2,(H,29,30,32)
InChIKeyLPPVNNNUTDJCIV-UHFFFAOYSA-N
MW522.37 g/mol
LogP5.47
Rot. Bonds5

About N-[7-bromo-3-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]-4-oxoquinazolin-2-yl]benzamide

N-[7-bromo-3-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]-4-oxoquinazolin-2-yl]benzamide (PubChem CID 118053020) has the molecular formula C26H21BrFN3O3 and a molecular weight of 522.37 g/mol. Its IUPAC name is N-[7-bromo-3-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]-4-oxoquinazolin-2-yl]benzamide.

Molecular Properties

Compound NameN-[7-bromo-3-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]-4-oxoquinazolin-2-yl]benzamide
PubChem CID118053020
Molecular FormulaC26H21BrFN3O3
Molecular Weight522.37 g/mol
Exact Mass521.08
IUPAC NameN-[7-bromo-3-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]-4-oxoquinazolin-2-yl]benzamide
SMILESO=C(Nc1nc2cc(Br)ccc2c(=O)n1CC1CCC(c2ccc(F)cc2)O1)c1ccccc1
InChIInChI=1S/C26H21BrFN3O3/c27-18-8-12-21-22(14-18)29-26(30-24(32)17-4-2-1-3-5-17)31(25(21)33)15-20-11-13-23(34-20)16-6-9-19(28)10-7-16/h1-10,12,14,20,23H,11,13,15H2,(H,29,30,32)
InChIKeyLPPVNNNUTDJCIV-UHFFFAOYSA-N
XLogP5.47
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.37
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-bromo-3-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]-4-oxoquinazolin-2-yl]benzamide?
The IUPAC name of N-[7-bromo-3-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]-4-oxoquinazolin-2-yl]benzamide (CID 118053020) is N-[7-bromo-3-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]-4-oxoquinazolin-2-yl]benzamide.
What is the SMILES notation for N-[7-bromo-3-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]-4-oxoquinazolin-2-yl]benzamide?
The canonical SMILES for N-[7-bromo-3-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]-4-oxoquinazolin-2-yl]benzamide is O=C(Nc1nc2cc(Br)ccc2c(=O)n1CC1CCC(c2ccc(F)cc2)O1)c1ccccc1.
What is the InChIKey of N-[7-bromo-3-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]-4-oxoquinazolin-2-yl]benzamide?
The InChIKey is LPPVNNNUTDJCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrFN3O3/c27-18-8-12-21-22(14-18)29-26(30-24(32)17-4-2-1-3-5-17)31(25(21)33)15-20-11-13-23(34-20)16-6-9-19(28)10-7-16/h1-10,12,14,20,23H,11,13,15H2,(H,29,30,32).
What are the key properties of N-[7-bromo-3-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]-4-oxoquinazolin-2-yl]benzamide?
N-[7-bromo-3-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]-4-oxoquinazolin-2-yl]benzamide has a molecular weight of 522.37 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bromo-3-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]-4-oxoquinazolin-2-yl]benzamide is sourced from PubChem (CID 118053020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).