1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione

C32H31BrN2O5 — CID 165011424

IUPAC1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione
SMILESO=C(Cc1ccc(Br)cc1)Cn1c(=O)n(CC2CCCO2)c(=O)c2ccc(C(=O)CCCc3ccccc3)cc21
InChIInChI=1S/C32H31BrN2O5/c33-25-14-11-23(12-15-25)18-26(36)20-34-29-19-24(30(37)10-4-8-22-6-2-1-3-7-22)13-16-28(29)31(38)35(32(34)39)21-27-9-5-17-40-27/h1-3,6-7,11-16,19,27H,4-5,8-10,17-18,20-21H2
InChIKeyJTPLTRTZTIRWDH-UHFFFAOYSA-N
MW603.51 g/mol
LogP5.12
Rot. Bonds11

About 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione

1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione (PubChem CID 165011424) has the molecular formula C32H31BrN2O5 and a molecular weight of 603.51 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione
PubChem CID165011424
Molecular FormulaC32H31BrN2O5
Molecular Weight603.51 g/mol
Exact Mass602.14
IUPAC Name1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione
SMILESO=C(Cc1ccc(Br)cc1)Cn1c(=O)n(CC2CCCO2)c(=O)c2ccc(C(=O)CCCc3ccccc3)cc21
InChIInChI=1S/C32H31BrN2O5/c33-25-14-11-23(12-15-25)18-26(36)20-34-29-19-24(30(37)10-4-8-22-6-2-1-3-7-22)13-16-28(29)31(38)35(32(34)39)21-27-9-5-17-40-27/h1-3,6-7,11-16,19,27H,4-5,8-10,17-18,20-21H2
InChIKeyJTPLTRTZTIRWDH-UHFFFAOYSA-N
XLogP5.12
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione with MolForge

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Related Compounds

1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide
CID 98194424
1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-N-(2-phenylethyl)quinazoline-7-carboxamide
CID 46247897
ethyl 2-[[2-[2,4-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-7-(2-phenylethylcarbamoyl)quinazolin-1-yl]acetyl]amino]benzoate
CID 98209738
2-[2,4-dioxo-3-(oxolan-2-ylmethyl)quinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 110278215
6,7-dimethoxy-1-[2-(3-methoxyphenyl)-2-oxoethyl]-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione
CID 22429920
1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one
CID 63952355
1-[2-(4-bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-(2-phenylethyl)quinazoline-2,4-dione
CID 22423597
1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione
CID 92656090
2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 25490734
6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione
CID 714785
4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 6937768
4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4154913

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione?
The IUPAC name of 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione (CID 165011424) is 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione.
What is the SMILES notation for 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione?
The canonical SMILES for 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione is O=C(Cc1ccc(Br)cc1)Cn1c(=O)n(CC2CCCO2)c(=O)c2ccc(C(=O)CCCc3ccccc3)cc21.
What is the InChIKey of 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione?
The InChIKey is JTPLTRTZTIRWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrN2O5/c33-25-14-11-23(12-15-25)18-26(36)20-34-29-19-24(30(37)10-4-8-22-6-2-1-3-7-22)13-16-28(29)31(38)35(32(34)39)21-27-9-5-17-40-27/h1-3,6-7,11-16,19,27H,4-5,8-10,17-18,20-21H2.
What are the key properties of 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione?
1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione has a molecular weight of 603.51 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione is sourced from PubChem (CID 165011424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).