(3Z)-1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea

C22H16F2N4O2 — CID 178186651

IUPAC(3Z)-1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea
SMILESO=C(/N=C1/C2C=CC=CC2=NC(=O)N1Cc1ccc(F)cc1)Nc1ccccc1F
InChIInChI=1S/C22H16F2N4O2/c23-15-11-9-14(10-12-15)13-28-20(16-5-1-3-7-18(16)26-22(28)30)27-21(29)25-19-8-4-2-6-17(19)24/h1-12,16H,13H2,(H,25,29)/b27-20-
InChIKeyISUWICCPDNBJDN-OOAXWGSJSA-N
MW406.39 g/mol
LogP4.71
Rot. Bonds3

About (3Z)-1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea

(3Z)-1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea (PubChem CID 178186651) has the molecular formula C22H16F2N4O2 and a molecular weight of 406.39 g/mol. Its IUPAC name is (3Z)-1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea.

Molecular Properties

Compound Name(3Z)-1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea
PubChem CID178186651
Molecular FormulaC22H16F2N4O2
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(3Z)-1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea
SMILESO=C(/N=C1/C2C=CC=CC2=NC(=O)N1Cc1ccc(F)cc1)Nc1ccccc1F
InChIInChI=1S/C22H16F2N4O2/c23-15-11-9-14(10-12-15)13-28-20(16-5-1-3-7-18(16)26-22(28)30)27-21(29)25-19-8-4-2-6-17(19)24/h1-12,16H,13H2,(H,25,29)/b27-20-
InChIKeyISUWICCPDNBJDN-OOAXWGSJSA-N
XLogP4.71
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-1-(2-fluorophenyl)-3-[3-[(4-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea
CID 178186536
(1E)-1-(3-benzyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-ylidene)-3-(4-fluorophenyl)urea
CID 156589819
N-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-oxopiperidine-2-carboxamide
CID 163358366
1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxoquinazolin-4-yl]urea
CID 18585010
3-(2-chloroethyl)-4aH-quinazoline-2,4-dione
CID 71650918
N-(2-fluorophenyl)-4-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42765834
N-(2-fluorophenyl)-3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)propanamide
CID 23800637
cyclopropyl-[2-(2-fluoroanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8905006
N-(2-fluorophenyl)-2-[(4-fluorophenyl)methoxy]benzamide
CID 26115053
N-(2-fluorophenyl)-2-[(1S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 31056593
(2R,4R)-1-N-(2-fluorophenyl)-2-N-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 7450583
N-(2-fluorophenyl)-2-[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 20852318

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea?
The IUPAC name of (3Z)-1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea (CID 178186651) is (3Z)-1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea.
What is the SMILES notation for (3Z)-1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea?
The canonical SMILES for (3Z)-1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea is O=C(/N=C1/C2C=CC=CC2=NC(=O)N1Cc1ccc(F)cc1)Nc1ccccc1F.
What is the InChIKey of (3Z)-1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea?
The InChIKey is ISUWICCPDNBJDN-OOAXWGSJSA-N. The full InChI is InChI=1S/C22H16F2N4O2/c23-15-11-9-14(10-12-15)13-28-20(16-5-1-3-7-18(16)26-22(28)30)27-21(29)25-19-8-4-2-6-17(19)24/h1-12,16H,13H2,(H,25,29)/b27-20-.
What are the key properties of (3Z)-1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea?
(3Z)-1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea has a molecular weight of 406.39 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(2-fluorophenyl)-3-[3-[(4-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea is sourced from PubChem (CID 178186651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).