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

C23H19FN4O3 — CID 178186536

IUPAC(3Z)-1-(2-fluorophenyl)-3-[3-[(4-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea
SMILESCOc1ccc(CN2C(=O)N=C3C=CC=CC3/C2=N/C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C23H19FN4O3/c1-31-16-12-10-15(11-13-16)14-28-21(17-6-2-4-8-19(17)26-23(28)30)27-22(29)25-20-9-5-3-7-18(20)24/h2-13,17H,14H2,1H3,(H,25,29)/b27-21-
InChIKeyHYIWXGIRRGPIGH-MEFGMAGPSA-N
MW418.43 g/mol
LogP4.58
Rot. Bonds4

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

(3Z)-1-(2-fluorophenyl)-3-[3-[(4-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea (PubChem CID 178186536) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is (3Z)-1-(2-fluorophenyl)-3-[3-[(4-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea.

Molecular Properties

Compound Name(3Z)-1-(2-fluorophenyl)-3-[3-[(4-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea
PubChem CID178186536
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name(3Z)-1-(2-fluorophenyl)-3-[3-[(4-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea
SMILESCOc1ccc(CN2C(=O)N=C3C=CC=CC3/C2=N/C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C23H19FN4O3/c1-31-16-12-10-15(11-13-16)14-28-21(17-6-2-4-8-19(17)26-23(28)30)27-22(29)25-20-9-5-3-7-18(20)24/h2-13,17H,14H2,1H3,(H,25,29)/b27-21-
InChIKeyHYIWXGIRRGPIGH-MEFGMAGPSA-N
XLogP4.58
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluorophenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea
CID 178186651
(1Z)-1-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea
CID 178186612
1-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 3548825
N-(2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 17184554
(6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 42588424
N-(2-fluorophenyl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide
CID 9054040
[2-(2-fluoroanilino)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054039
N-(2-fluorophenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46341961
2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(2-fluorophenyl)acetamide
CID 9298858
1-[(3,5-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)urea
CID 23938828
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 1315698
1-(2-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)methyl]thiourea
CID 166435741

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(2-fluorophenyl)-3-[3-[(4-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea?
The IUPAC name of (3Z)-1-(2-fluorophenyl)-3-[3-[(4-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea (CID 178186536) is (3Z)-1-(2-fluorophenyl)-3-[3-[(4-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea.
What is the SMILES notation for (3Z)-1-(2-fluorophenyl)-3-[3-[(4-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea?
The canonical SMILES for (3Z)-1-(2-fluorophenyl)-3-[3-[(4-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea is COc1ccc(CN2C(=O)N=C3C=CC=CC3/C2=N/C(=O)Nc2ccccc2F)cc1.
What is the InChIKey of (3Z)-1-(2-fluorophenyl)-3-[3-[(4-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea?
The InChIKey is HYIWXGIRRGPIGH-MEFGMAGPSA-N. The full InChI is InChI=1S/C23H19FN4O3/c1-31-16-12-10-15(11-13-16)14-28-21(17-6-2-4-8-19(17)26-23(28)30)27-22(29)25-20-9-5-3-7-18(20)24/h2-13,17H,14H2,1H3,(H,25,29)/b27-21-.
What are the key properties of (3Z)-1-(2-fluorophenyl)-3-[3-[(4-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea?
(3Z)-1-(2-fluorophenyl)-3-[3-[(4-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea has a molecular weight of 418.43 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(2-fluorophenyl)-3-[3-[(4-methoxyphenyl)methyl]-2-oxo-4aH-quinazolin-4-ylidene]urea is sourced from PubChem (CID 178186536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).