6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one

C28H33FN2O5 — CID 160573466

IUPAC6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one
SMILESCCOCCCC(=O)c1ccc(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c(C)c2C)cc1F
InChIInChI=1S/C28H33FN2O5/c1-4-35-10-5-6-25(32)21-8-7-19(13-23(21)29)12-20-14-22-27(18(3)17(20)2)30-16-31(28(22)34)24-9-11-36-15-26(24)33/h7-8,13-14,16,24,26,33H,4-6,9-12,15H2,1-3H3/t24-,26-/m0/s1
InChIKeyRAVKTAVLTFDKNG-AHWVRZQESA-N
MW496.58 g/mol
LogP4.06
Rot. Bonds9

About 6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one

6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one (PubChem CID 160573466) has the molecular formula C28H33FN2O5 and a molecular weight of 496.58 g/mol. Its IUPAC name is 6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one.

Molecular Properties

Compound Name6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one
PubChem CID160573466
Molecular FormulaC28H33FN2O5
Molecular Weight496.58 g/mol
Exact Mass496.24
IUPAC Name6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one
SMILESCCOCCCC(=O)c1ccc(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c(C)c2C)cc1F
InChIInChI=1S/C28H33FN2O5/c1-4-35-10-5-6-25(32)21-8-7-19(13-23(21)29)12-20-14-22-27(18(3)17(20)2)30-16-31(28(22)34)24-9-11-36-15-26(24)33/h7-8,13-14,16,24,26,33H,4-6,9-12,15H2,1-3H3/t24-,26-/m0/s1
InChIKeyRAVKTAVLTFDKNG-AHWVRZQESA-N
XLogP4.06
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]phenyl]-N,N-dimethyl-4-oxobutanamide
CID 159067996
N-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
CID 135363152
2-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
CID 162466553
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid
CID 135362903
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-propan-2-ylbenzamide
CID 161099597
N-but-1-en-2-yl-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
CID 166753643
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-(oxolan-3-yl)benzamide
CID 142459085
2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methoxy-4-oxoquinazolin-6-yl]methyl]-N-methylbenzamide
CID 162466547
6-[(6-fluoro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 67969952
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one
CID 135309376
6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75599103
8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
CID 159786853

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one?
The IUPAC name of 6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one (CID 160573466) is 6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one.
What is the SMILES notation for 6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one?
The canonical SMILES for 6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one is CCOCCCC(=O)c1ccc(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c(C)c2C)cc1F.
What is the InChIKey of 6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one?
The InChIKey is RAVKTAVLTFDKNG-AHWVRZQESA-N. The full InChI is InChI=1S/C28H33FN2O5/c1-4-35-10-5-6-25(32)21-8-7-19(13-23(21)29)12-20-14-22-27(18(3)17(20)2)30-16-31(28(22)34)24-9-11-36-15-26(24)33/h7-8,13-14,16,24,26,33H,4-6,9-12,15H2,1-3H3/t24-,26-/m0/s1.
What are the key properties of 6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one?
6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one has a molecular weight of 496.58 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-ethoxybutanoyl)-3-fluorophenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethylquinazolin-4-one is sourced from PubChem (CID 160573466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).