N'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide

C23H23FN4O4 — CID 55604819

IUPACN'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C23H23FN4O4/c1-23-13-12-20(30)28(23)18-10-5-3-8-16(18)22(32)27(23)14-6-11-19(29)25-26-21(31)15-7-2-4-9-17(15)24/h2-5,7-10H,6,11-14H2,1H3,(H,25,29)(H,26,31)
InChIKeyYTKGXXCLUHXUCI-UHFFFAOYSA-N
MW438.46 g/mol
LogP2.37
Rot. Bonds5

About N'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide

N'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide (PubChem CID 55604819) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is N'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide
PubChem CID55604819
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC NameN'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C23H23FN4O4/c1-23-13-12-20(30)28(23)18-10-5-3-8-16(18)22(32)27(23)14-6-11-19(29)25-26-21(31)15-7-2-4-9-17(15)24/h2-5,7-10H,6,11-14H2,1H3,(H,25,29)(H,26,31)
InChIKeyYTKGXXCLUHXUCI-UHFFFAOYSA-N
XLogP2.37
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide
CID 43072347
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(dimethylamino)-1-phenylethyl]butanamide
CID 78860004
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide
CID 55604725
4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide
CID 52536446
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide
CID 55604936
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide
CID 55605119
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide
CID 55606785
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)butanamide
CID 78859579
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-piperidin-1-ylpropan-2-yl)butanamide
CID 60508043
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-propylpropanamide
CID 46437673
4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
CID 52638177
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
CID 55791382

Frequently Asked Questions

What is the IUPAC name of N'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide?
The IUPAC name of N'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide (CID 55604819) is N'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide.
What is the SMILES notation for N'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide?
The canonical SMILES for N'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide is CC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NNC(=O)c1ccccc1F.
What is the InChIKey of N'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide?
The InChIKey is YTKGXXCLUHXUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4/c1-23-13-12-20(30)28(23)18-10-5-3-8-16(18)22(32)27(23)14-6-11-19(29)25-26-21(31)15-7-2-4-9-17(15)24/h2-5,7-10H,6,11-14H2,1H3,(H,25,29)(H,26,31).
What are the key properties of N'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide?
N'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide has a molecular weight of 438.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide is sourced from PubChem (CID 55604819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).