2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide

C25H22FN3O3S — CID 55890914

IUPAC2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)N(Cc1cccs1)c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O3S/c1-25-13-12-22(30)29(25)21-7-3-2-6-20(21)24(32)28(25)16-23(31)27(15-19-5-4-14-33-19)18-10-8-17(26)9-11-18/h2-11,14H,12-13,15-16H2,1H3
InChIKeyNZWVXIINFBAXQC-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.42
Rot. Bonds5

About 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 55890914) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID55890914
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)N(Cc1cccs1)c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O3S/c1-25-13-12-22(30)29(25)21-7-3-2-6-20(21)24(32)28(25)16-23(31)27(15-19-5-4-14-33-19)18-10-8-17(26)9-11-18/h2-11,14H,12-13,15-16H2,1H3
InChIKeyNZWVXIINFBAXQC-UHFFFAOYSA-N
XLogP4.42
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid
CID 28819151
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 55892057
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 75418165
3a-methyl-4-[2-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 55607692
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]propanamide
CID 42887466
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylpyrazol-3-yl)acetamide
CID 55584167
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 43062896
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-methyl-6-oxo-3-pyridinyl)acetamide
CID 154737081
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(furan-2-ylmethyl)acetamide
CID 55578333
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-pyrimidin-2-ylacetohydrazide
CID 55631735
methyl 5-[[2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetyl]amino]thiophene-2-carboxylate
CID 39103573
N-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]-4-hydroxybenzamide
CID 55868464

Frequently Asked Questions

What is the IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide (CID 55890914) is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide is CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)N(Cc1cccs1)c1ccc(F)cc1.
What is the InChIKey of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is NZWVXIINFBAXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-25-13-12-22(30)29(25)21-7-3-2-6-20(21)24(32)28(25)16-23(31)27(15-19-5-4-14-33-19)18-10-8-17(26)9-11-18/h2-11,14H,12-13,15-16H2,1H3.
What are the key properties of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide?
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 463.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 55890914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).