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

C28H34FN3O5 — CID 75550118

IUPAC4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCOC1CC2C(=O)N(Cc3ccc(C(=O)NC(C)C)cc3)C(=O)N(Cc3ccccc3F)C2CC1OC
InChIInChI=1S/C28H34FN3O5/c1-17(2)30-26(33)19-11-9-18(10-12-19)15-32-27(34)21-13-24(36-3)25(37-4)14-23(21)31(28(32)35)16-20-7-5-6-8-22(20)29/h5-12,17,21,23-25H,13-16H2,1-4H3,(H,30,33)
InChIKeyBGXAHDKCWJSIIY-UHFFFAOYSA-N
MW511.59 g/mol
LogP3.74
Rot. Bonds8

About 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

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 (PubChem CID 75550118) has the molecular formula C28H34FN3O5 and a molecular weight of 511.59 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-propan-2-ylbenzamide.

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-propan-2-ylbenzamide
PubChem CID75550118
Molecular FormulaC28H34FN3O5
Molecular Weight511.59 g/mol
Exact Mass511.25
IUPAC Name4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCOC1CC2C(=O)N(Cc3ccc(C(=O)NC(C)C)cc3)C(=O)N(Cc3ccccc3F)C2CC1OC
InChIInChI=1S/C28H34FN3O5/c1-17(2)30-26(33)19-11-9-18(10-12-19)15-32-27(34)21-13-24(36-3)25(37-4)14-23(21)31(28(32)35)16-20-7-5-6-8-22(20)29/h5-12,17,21,23-25H,13-16H2,1-4H3,(H,30,33)
InChIKeyBGXAHDKCWJSIIY-UHFFFAOYSA-N
XLogP3.74
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.74
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-propan-2-ylbenzamide 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-(3-methylbutyl)benzamide
CID 75550047
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
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
N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 75550020
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
1-benzyl-2-oxo-N-propan-2-yl-3H-indole-5-carboxamide
CID 71840675
4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 46642922
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 25496336
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53031527
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
CID 43918409
N-[[(3S,7S,8aS)-2-[(2-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
CID 171155781

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-propan-2-ylbenzamide?
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-propan-2-ylbenzamide (CID 75550118) is 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.
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-propan-2-ylbenzamide?
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-propan-2-ylbenzamide is COC1CC2C(=O)N(Cc3ccc(C(=O)NC(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-propan-2-ylbenzamide?
The InChIKey is BGXAHDKCWJSIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O5/c1-17(2)30-26(33)19-11-9-18(10-12-19)15-32-27(34)21-13-24(36-3)25(37-4)14-23(21)31(28(32)35)16-20-7-5-6-8-22(20)29/h5-12,17,21,23-25H,13-16H2,1-4H3,(H,30,33).
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-propan-2-ylbenzamide?
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 has a molecular weight of 511.59 g/mol, XLogP of 3.74, 8 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-propan-2-ylbenzamide is sourced from PubChem (CID 75550118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).