N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide

C31H31FN2O3 — CID 92656998

IUPACN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)c1ccc(/C=C2\Oc3ccccc3N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C31H31FN2O3/c1-20-8-7-11-26(21(20)2)33-30(35)23-16-14-22(15-17-23)18-29-31(36)34(19-24-9-3-4-10-25(24)32)27-12-5-6-13-28(27)37-29/h3-6,9-10,12-18,20-21,26H,7-8,11,19H2,1-2H3,(H,33,35)/b29-18-/t20-,21-,26+/m1/s1
InChIKeyMLRUPQVVBAPADZ-HRODBUPESA-N
MW498.60 g/mol
LogP6.35
Rot. Bonds5

About N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (PubChem CID 92656998) has the molecular formula C31H31FN2O3 and a molecular weight of 498.60 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
PubChem CID92656998
Molecular FormulaC31H31FN2O3
Molecular Weight498.60 g/mol
Exact Mass498.23
IUPAC NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)c1ccc(/C=C2\Oc3ccccc3N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C31H31FN2O3/c1-20-8-7-11-26(21(20)2)33-30(35)23-16-14-22(15-17-23)18-29-31(36)34(19-24-9-3-4-10-25(24)32)27-12-5-6-13-28(27)37-29/h3-6,9-10,12-18,20-21,26H,7-8,11,19H2,1-2H3,(H,33,35)/b29-18-/t20-,21-,26+/m1/s1
InChIKeyMLRUPQVVBAPADZ-HRODBUPESA-N
XLogP6.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide with MolForge

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Related Compounds

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-cyclopropyl-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 3494888
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,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 98663545
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
(11S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 129428533
4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(4-methylcyclohexyl)benzamide
CID 46373751
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 92657037
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 92657252
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?
The IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (CID 92656998) is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.
What is the SMILES notation for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?
The canonical SMILES for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)c1ccc(/C=C2\Oc3ccccc3N(Cc3ccccc3F)C2=O)cc1.
What is the InChIKey of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?
The InChIKey is MLRUPQVVBAPADZ-HRODBUPESA-N. The full InChI is InChI=1S/C31H31FN2O3/c1-20-8-7-11-26(21(20)2)33-30(35)23-16-14-22(15-17-23)18-29-31(36)34(19-24-9-3-4-10-25(24)32)27-12-5-6-13-28(27)37-29/h3-6,9-10,12-18,20-21,26H,7-8,11,19H2,1-2H3,(H,33,35)/b29-18-/t20-,21-,26+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide has a molecular weight of 498.60 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 92656998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).