2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide

C24H26FN3O3 — CID 45107077

IUPAC2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)/C(=C/c2ccccc2F)Oc2ccccc21)NCCCN1CCCC1
InChIInChI=1S/C24H26FN3O3/c25-19-9-2-1-8-18(19)16-22-24(30)28(20-10-3-4-11-21(20)31-22)17-23(29)26-12-7-15-27-13-5-6-14-27/h1-4,8-11,16H,5-7,12-15,17H2,(H,26,29)/b22-16-
InChIKeyYXNQIMHECDATPD-JWGURIENSA-N
MW423.49 g/mol
LogP3.19
Rot. Bonds7

About 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide

2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 45107077) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID45107077
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)/C(=C/c2ccccc2F)Oc2ccccc21)NCCCN1CCCC1
InChIInChI=1S/C24H26FN3O3/c25-19-9-2-1-8-18(19)16-22-24(30)28(20-10-3-4-11-21(20)31-22)17-23(29)26-12-7-15-27-13-5-6-14-27/h1-4,8-11,16H,5-7,12-15,17H2,(H,26,29)/b22-16-
InChIKeyYXNQIMHECDATPD-JWGURIENSA-N
XLogP3.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46250660
2-[2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 4087911
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 6002597
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 98663545
2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 4219270
2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide
CID 46373586
4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 45280139
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 92657318
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 46250894
2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4219267
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide
CID 46250705
2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide
CID 4090726

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The IUPAC name of 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 45107077) is 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide is O=C(CN1C(=O)/C(=C/c2ccccc2F)Oc2ccccc21)NCCCN1CCCC1.
What is the InChIKey of 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is YXNQIMHECDATPD-JWGURIENSA-N. The full InChI is InChI=1S/C24H26FN3O3/c25-19-9-2-1-8-18(19)16-22-24(30)28(20-10-3-4-11-21(20)31-22)17-23(29)26-12-7-15-27-13-5-6-14-27/h1-4,8-11,16H,5-7,12-15,17H2,(H,26,29)/b22-16-.
What are the key properties of 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 423.49 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 45107077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).