4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide

C30H38FN3O5 — CID 75550047

IUPAC4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
SMILESCOC1CC2C(=O)N(Cc3ccc(C(=O)NCCC(C)C)cc3)C(=O)N(Cc3ccccc3F)C2CC1OC
InChIInChI=1S/C30H38FN3O5/c1-19(2)13-14-32-28(35)21-11-9-20(10-12-21)17-34-29(36)23-15-26(38-3)27(39-4)16-25(23)33(30(34)37)18-22-7-5-6-8-24(22)31/h5-12,19,23,25-27H,13-18H2,1-4H3,(H,32,35)
InChIKeyLOOZNKTVYZMWOT-UHFFFAOYSA-N
MW539.65 g/mol
LogP4.37
Rot. Bonds10

About 4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide

4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide (PubChem CID 75550047) has the molecular formula C30H38FN3O5 and a molecular weight of 539.65 g/mol. Its IUPAC name is 4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
PubChem CID75550047
Molecular FormulaC30H38FN3O5
Molecular Weight539.65 g/mol
Exact Mass539.28
IUPAC Name4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
SMILESCOC1CC2C(=O)N(Cc3ccc(C(=O)NCCC(C)C)cc3)C(=O)N(Cc3ccccc3F)C2CC1OC
InChIInChI=1S/C30H38FN3O5/c1-19(2)13-14-32-28(35)21-11-9-20(10-12-21)17-34-29(36)23-15-26(38-3)27(39-4)16-25(23)33(30(34)37)18-22-7-5-6-8-24(22)31/h5-12,19,23,25-27H,13-18H2,1-4H3,(H,32,35)
InChIKeyLOOZNKTVYZMWOT-UHFFFAOYSA-N
XLogP4.37
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide with MolForge

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Related Compounds

4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 75550118
4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 75550242
4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
CID 75550336
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(3-methylbutyl)benzamide
CID 51195030
N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 75550119
6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 75550157
4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(3-methylbutyl)benzamide
CID 53135581
N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide
CID 75550072
N-[(2-fluorophenyl)methyl]-4-[(2-methylmorpholin-4-yl)methyl]benzamide
CID 47027052
N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide
CID 75185525
N'-[(2-fluorophenyl)methyl]-N-(3-methylbutyl)propanediamide
CID 108946249
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide
CID 53049943

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide?
The IUPAC name of 4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide (CID 75550047) is 4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide is COC1CC2C(=O)N(Cc3ccc(C(=O)NCCC(C)C)cc3)C(=O)N(Cc3ccccc3F)C2CC1OC.
What is the InChIKey of 4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide?
The InChIKey is LOOZNKTVYZMWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O5/c1-19(2)13-14-32-28(35)21-11-9-20(10-12-21)17-34-29(36)23-15-26(38-3)27(39-4)16-25(23)33(30(34)37)18-22-7-5-6-8-24(22)31/h5-12,19,23,25-27H,13-18H2,1-4H3,(H,32,35).
What are the key properties of 4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide?
4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide has a molecular weight of 539.65 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 75550047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).