N-cyclopropyl-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide

C26H21FN2O3 — CID 3494888

IUPACN-cyclopropyl-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
SMILESO=C(NC1CC1)c1ccc(C=C2Oc3ccccc3N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C26H21FN2O3/c27-21-6-2-1-5-19(21)16-29-22-7-3-4-8-23(22)32-24(26(29)31)15-17-9-11-18(12-10-17)25(30)28-20-13-14-20/h1-12,15,20H,13-14,16H2,(H,28,30)
InChIKeyYCVSQXAWCQFBAW-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.68
Rot. Bonds5

About N-cyclopropyl-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide

N-cyclopropyl-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (PubChem CID 3494888) has the molecular formula C26H21FN2O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-cyclopropyl-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
PubChem CID3494888
Molecular FormulaC26H21FN2O3
Molecular Weight428.46 g/mol
Exact Mass428.15
IUPAC NameN-cyclopropyl-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
SMILESO=C(NC1CC1)c1ccc(C=C2Oc3ccccc3N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C26H21FN2O3/c27-21-6-2-1-5-19(21)16-29-22-7-3-4-8-23(22)32-24(26(29)31)15-17-9-11-18(12-10-17)25(30)28-20-13-14-20/h1-12,15,20H,13-14,16H2,(H,28,30)
InChIKeyYCVSQXAWCQFBAW-UHFFFAOYSA-N
XLogP4.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 92656998
4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(4-methylcyclohexyl)benzamide
CID 46373751
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 98308503
4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 45280139
4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide
CID 92696998
4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46373759
N-cyclopentyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46250655
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylmethanamine;4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzaldehyde
CID 143974458
N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 4253397
N-benzyl-4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46373723
N-benzyl-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46249941
4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 6047357

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (CID 3494888) is N-cyclopropyl-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is O=C(NC1CC1)c1ccc(C=C2Oc3ccccc3N(Cc3ccccc3F)C2=O)cc1.
What is the InChIKey of N-cyclopropyl-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?
The InChIKey is YCVSQXAWCQFBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O3/c27-21-6-2-1-5-19(21)16-29-22-7-3-4-8-23(22)32-24(26(29)31)15-17-9-11-18(12-10-17)25(30)28-20-13-14-20/h1-12,15,20H,13-14,16H2,(H,28,30).
What are the key properties of N-cyclopropyl-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?
N-cyclopropyl-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide has a molecular weight of 428.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 3494888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).