N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide

C17H21FN2O3 — CID 94636307

IUPACN-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(F)c(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C17H21FN2O3/c1-11(21)19-12-6-7-14(18)13(10-12)17(22)20-8-9-23-16-5-3-2-4-15(16)20/h6-7,10,15-16H,2-5,8-9H2,1H3,(H,19,21)/t15-,16+/m0/s1
InChIKeyUBOAGZDYZGCOBV-JKSUJKDBSA-N
MW320.36 g/mol
LogP2.57
Rot. Bonds2

About N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide

N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide (PubChem CID 94636307) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide
PubChem CID94636307
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC NameN-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(F)c(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C17H21FN2O3/c1-11(21)19-12-6-7-14(18)13(10-12)17(22)20-8-9-23-16-5-3-2-4-15(16)20/h6-7,10,15-16H,2-5,8-9H2,1H3,(H,19,21)/t15-,16+/m0/s1
InChIKeyUBOAGZDYZGCOBV-JKSUJKDBSA-N
XLogP2.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide with MolForge

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Related Compounds

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 103940131
N-[3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4-fluorophenyl]acetamide;hydrochloride
CID 119631292
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-bromo-2-fluorophenyl)methanone
CID 54979438
1-(5-acetamido-2-fluorobenzoyl)piperidine-4-carboxylic acid
CID 119349532
N-[[1-(5-acetamido-2-fluorobenzoyl)piperidin-2-yl]methyl]-3-aminopropanamide
CID 120580225
(4aR,8aS)-N-(2,3-dihydro-1H-inden-5-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 52501860
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone
CID 62059666
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-hydrazinylphenyl)methanone
CID 62243127
N-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-fluorophenyl]acetamide;hydrochloride
CID 119409656
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone
CID 94103130
N-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide
CID 119414587

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide?
The IUPAC name of N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide (CID 94636307) is N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide.
What is the SMILES notation for N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide?
The canonical SMILES for N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide is CC(=O)Nc1ccc(F)c(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)c1.
What is the InChIKey of N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide?
The InChIKey is UBOAGZDYZGCOBV-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-11(21)19-12-6-7-14(18)13(10-12)17(22)20-8-9-23-16-5-3-2-4-15(16)20/h6-7,10,15-16H,2-5,8-9H2,1H3,(H,19,21)/t15-,16+/m0/s1.
What are the key properties of N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide?
N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide has a molecular weight of 320.36 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide is sourced from PubChem (CID 94636307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).