4-[(4-fluorophenyl)methyl]piperazine-1-carbaldehyde;2-methyl-4H-pyrrolo[1,2-a]quinazolin-5-one

C24H25FN4O2 — CID 144508082

IUPAC4-[(4-fluorophenyl)methyl]piperazine-1-carbaldehyde;2-methyl-4H-pyrrolo[1,2-a]quinazolin-5-one
SMILESCc1cc2[nH]c(=O)c3ccccc3n2c1.O=CN1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C12H15FN2O.C12H10N2O/c13-12-3-1-11(2-4-12)9-14-5-7-15(10-16)8-6-14;1-8-6-11-13-12(15)9-4-2-3-5-10(9)14(11)7-8/h1-4,10H,5-9H2;2-7H,1H3,(H,13,15)
InChIKeyMHSSYWGPIIOKSJ-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.19
Rot. Bonds3

About 4-[(4-fluorophenyl)methyl]piperazine-1-carbaldehyde;2-methyl-4H-pyrrolo[1,2-a]quinazolin-5-one

4-[(4-fluorophenyl)methyl]piperazine-1-carbaldehyde;2-methyl-4H-pyrrolo[1,2-a]quinazolin-5-one (PubChem CID 144508082) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]piperazine-1-carbaldehyde;2-methyl-4H-pyrrolo[1,2-a]quinazolin-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]piperazine-1-carbaldehyde;2-methyl-4H-pyrrolo[1,2-a]quinazolin-5-one
PubChem CID144508082
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name4-[(4-fluorophenyl)methyl]piperazine-1-carbaldehyde;2-methyl-4H-pyrrolo[1,2-a]quinazolin-5-one
SMILESCc1cc2[nH]c(=O)c3ccccc3n2c1.O=CN1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C12H15FN2O.C12H10N2O/c13-12-3-1-11(2-4-12)9-14-5-7-15(10-16)8-6-14;1-8-6-11-13-12(15)9-4-2-3-5-10(9)14(11)7-8/h1-4,10H,5-9H2;2-7H,1H3,(H,13,15)
InChIKeyMHSSYWGPIIOKSJ-UHFFFAOYSA-N
XLogP3.19
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-4H-pyrrolo[1,2-a]quinazolin-5-one
CID 71487361
2-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-4H-pyrrolo[1,2-a]quinazolin-5-one
CID 71231649
2-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-4H-pyrrolo[1,2-a]quinazolin-5-one
CID 71231666
2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-pyrrolo[1,2-a]quinazolin-5-one
CID 71231674
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbaldehyde;hydrochloride
CID 141054261
4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde
CID 91359286
2-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-4H-pyrrolo[1,2-a]quinazolin-5-one
CID 71231689
1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 139159419
1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 881940
3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane
CID 97370656
1-(3-bromocarbazol-9-yl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 66741784

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]piperazine-1-carbaldehyde;2-methyl-4H-pyrrolo[1,2-a]quinazolin-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]piperazine-1-carbaldehyde;2-methyl-4H-pyrrolo[1,2-a]quinazolin-5-one (CID 144508082) is 4-[(4-fluorophenyl)methyl]piperazine-1-carbaldehyde;2-methyl-4H-pyrrolo[1,2-a]quinazolin-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]piperazine-1-carbaldehyde;2-methyl-4H-pyrrolo[1,2-a]quinazolin-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]piperazine-1-carbaldehyde;2-methyl-4H-pyrrolo[1,2-a]quinazolin-5-one is Cc1cc2[nH]c(=O)c3ccccc3n2c1.O=CN1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]piperazine-1-carbaldehyde;2-methyl-4H-pyrrolo[1,2-a]quinazolin-5-one?
The InChIKey is MHSSYWGPIIOKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O.C12H10N2O/c13-12-3-1-11(2-4-12)9-14-5-7-15(10-16)8-6-14;1-8-6-11-13-12(15)9-4-2-3-5-10(9)14(11)7-8/h1-4,10H,5-9H2;2-7H,1H3,(H,13,15).
What are the key properties of 4-[(4-fluorophenyl)methyl]piperazine-1-carbaldehyde;2-methyl-4H-pyrrolo[1,2-a]quinazolin-5-one?
4-[(4-fluorophenyl)methyl]piperazine-1-carbaldehyde;2-methyl-4H-pyrrolo[1,2-a]quinazolin-5-one has a molecular weight of 420.49 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]piperazine-1-carbaldehyde;2-methyl-4H-pyrrolo[1,2-a]quinazolin-5-one is sourced from PubChem (CID 144508082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).