N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid

C23H32FN3O5 — CID 171712372

IUPACN-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid
SMILESCN1CCO[C@H]2CN(C(=O)C3CCC(NC(=O)Cc4cccc(F)c4)CC3)C[C@@H]21.O=CO
InChIInChI=1S/C22H30FN3O3.CH2O2/c1-25-9-10-29-20-14-26(13-19(20)25)22(28)16-5-7-18(8-6-16)24-21(27)12-15-3-2-4-17(23)11-15;2-1-3/h2-4,11,16,18-20H,5-10,12-14H2,1H3,(H,24,27);1H,(H,2,3)/t16?,18?,19-,20-;/m0./s1
InChIKeyPTCVVZBSMGHPOJ-DKEASMDOSA-N
MW449.52 g/mol
LogP1.29
Rot. Bonds4

About N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid

N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid (PubChem CID 171712372) has the molecular formula C23H32FN3O5 and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid.

Molecular Properties

Compound NameN-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid
PubChem CID171712372
Molecular FormulaC23H32FN3O5
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC NameN-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid
SMILESCN1CCO[C@H]2CN(C(=O)C3CCC(NC(=O)Cc4cccc(F)c4)CC3)C[C@@H]21.O=CO
InChIInChI=1S/C22H30FN3O3.CH2O2/c1-25-9-10-29-20-14-26(13-19(20)25)22(28)16-5-7-18(8-6-16)24-21(27)12-15-3-2-4-17(23)11-15;2-1-3/h2-4,11,16,18-20H,5-10,12-14H2,1H3,(H,24,27);1H,(H,2,3)/t16?,18?,19-,20-;/m0./s1
InChIKeyPTCVVZBSMGHPOJ-DKEASMDOSA-N
XLogP1.29
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid with MolForge

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Related Compounds

N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide
CID 169414045
(4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide
CID 124726323
methyl 4-[[2-(3-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 115617162
4-[[2-(3-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60808861
N-(4-chlorocyclohexyl)-2-(3-fluorophenyl)acetamide
CID 114296854
2-(3-fluorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 78786047
N-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]propanamide
CID 110822825
2-(3-fluorophenyl)-N-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide
CID 32541358
2-[(3-fluorophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63100231
(4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135701
benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 163270264
N-(4-aminocyclohexyl)-2-(3-fluorophenyl)acetamide;hydrochloride
CID 119260253

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid?
The IUPAC name of N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid (CID 171712372) is N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid.
What is the SMILES notation for N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid?
The canonical SMILES for N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid is CN1CCO[C@H]2CN(C(=O)C3CCC(NC(=O)Cc4cccc(F)c4)CC3)C[C@@H]21.O=CO.
What is the InChIKey of N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid?
The InChIKey is PTCVVZBSMGHPOJ-DKEASMDOSA-N. The full InChI is InChI=1S/C22H30FN3O3.CH2O2/c1-25-9-10-29-20-14-26(13-19(20)25)22(28)16-5-7-18(8-6-16)24-21(27)12-15-3-2-4-17(23)11-15;2-1-3/h2-4,11,16,18-20H,5-10,12-14H2,1H3,(H,24,27);1H,(H,2,3)/t16?,18?,19-,20-;/m0./s1.
What are the key properties of N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid?
N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid has a molecular weight of 449.52 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid is sourced from PubChem (CID 171712372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).