(1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea

C22H23FN4O2 — CID 156589819

IUPAC(1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea
SMILESO=C(/N=C1\C2CCCCC2NC(=O)N1Cc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C22H23FN4O2/c23-16-10-12-17(13-11-16)24-21(28)26-20-18-8-4-5-9-19(18)25-22(29)27(20)14-15-6-2-1-3-7-15/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2,(H,24,28)(H,25,29)/b26-20+
InChIKeyQKNMODMGHJNXSN-LHLOQNFPSA-N
MW394.45 g/mol
LogP4.54
Rot. Bonds3

About (1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea

(1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea (PubChem CID 156589819) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is (1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name(1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea
PubChem CID156589819
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name(1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea
SMILESO=C(/N=C1\C2CCCCC2NC(=O)N1Cc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C22H23FN4O2/c23-16-10-12-17(13-11-16)24-21(28)26-20-18-8-4-5-9-19(18)25-22(29)27(20)14-15-6-2-1-3-7-15/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2,(H,24,28)(H,25,29)/b26-20+
InChIKeyQKNMODMGHJNXSN-LHLOQNFPSA-N
XLogP4.54
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 73451630
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
(3Z)-1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea
CID 178186651
1-benzyl-2-(4-fluoroanilino)-4H-imidazol-3-ium-5-one
CID 7390713
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
N-(4-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 75546491
2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 2090381
2-cyclohexylsulfanyl-N-(4-fluorophenyl)acetamide
CID 734043
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
3-(3-anilinopropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 73181223
2-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(4-fluorophenyl)acetamide
CID 17382438
2-[(2S)-4-benzyl-3-oxomorpholin-2-yl]-N-(4-fluorophenyl)acetamide
CID 941057

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea?
The IUPAC name of (1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea (CID 156589819) is (1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea.
What is the SMILES notation for (1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea?
The canonical SMILES for (1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea is O=C(/N=C1\C2CCCCC2NC(=O)N1Cc1ccccc1)Nc1ccc(F)cc1.
What is the InChIKey of (1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea?
The InChIKey is QKNMODMGHJNXSN-LHLOQNFPSA-N. The full InChI is InChI=1S/C22H23FN4O2/c23-16-10-12-17(13-11-16)24-21(28)26-20-18-8-4-5-9-19(18)25-22(29)27(20)14-15-6-2-1-3-7-15/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2,(H,24,28)(H,25,29)/b26-20+.
What are the key properties of (1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea?
(1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea has a molecular weight of 394.45 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 156589819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).