N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide

C25H27FN2O3 — CID 98663545

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)CN1C(=O)/C(=C/c2ccccc2F)Oc2ccccc21
InChIInChI=1S/C25H27FN2O3/c1-16-8-7-11-20(17(16)2)27-24(29)15-28-21-12-5-6-13-22(21)31-23(25(28)30)14-18-9-3-4-10-19(18)26/h3-6,9-10,12-14,16-17,20H,7-8,11,15H2,1-2H3,(H,27,29)/b23-14-/t16-,17+,20-/m1/s1
InChIKeyJIPISVFKIMZGIU-XIZAQAEBSA-N
MW422.50 g/mol
LogP4.53
Rot. Bonds4

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 98663545) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID98663545
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)CN1C(=O)/C(=C/c2ccccc2F)Oc2ccccc21
InChIInChI=1S/C25H27FN2O3/c1-16-8-7-11-20(17(16)2)27-24(29)15-28-21-12-5-6-13-22(21)31-23(25(28)30)14-18-9-3-4-10-19(18)26/h3-6,9-10,12-14,16-17,20H,7-8,11,15H2,1-2H3,(H,27,29)/b23-14-/t16-,17+,20-/m1/s1
InChIKeyJIPISVFKIMZGIU-XIZAQAEBSA-N
XLogP4.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide with MolForge

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Related Compounds

N-cyclopentyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46250655
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 92657252
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 92656998
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide
CID 46250600
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 45107077
2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide
CID 46373641
4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide
CID 92696998
N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 4253397
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 124771845
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 124771844
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 27150875
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 98750819

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 98663545) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CN1C(=O)/C(=C/c2ccccc2F)Oc2ccccc21.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is JIPISVFKIMZGIU-XIZAQAEBSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-16-8-7-11-20(17(16)2)27-24(29)15-28-21-12-5-6-13-22(21)31-23(25(28)30)14-18-9-3-4-10-19(18)26/h3-6,9-10,12-14,16-17,20H,7-8,11,15H2,1-2H3,(H,27,29)/b23-14-/t16-,17+,20-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 422.50 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 98663545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).