3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide

C18H25ClN2O3 — CID 51964095

IUPAC3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCN1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H25ClN2O3/c1-23-16-7-6-13(19)12-14(16)20-18(22)8-9-21-10-11-24-17-5-3-2-4-15(17)21/h6-7,12,15,17H,2-5,8-11H2,1H3,(H,20,22)/t15-,17+/m0/s1
InChIKeyXZNZTQSVYXEKNL-DOTOQJQBSA-N
MW352.86 g/mol
LogP3.32
Rot. Bonds5

About 3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide

3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide (PubChem CID 51964095) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
PubChem CID51964095
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCN1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H25ClN2O3/c1-23-16-7-6-13(19)12-14(16)20-18(22)8-9-21-10-11-24-17-5-3-2-4-15(17)21/h6-7,12,15,17H,2-5,8-11H2,1H3,(H,20,22)/t15-,17+/m0/s1
InChIKeyXZNZTQSVYXEKNL-DOTOQJQBSA-N
XLogP3.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide with MolForge

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Related Compounds

3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide
CID 100905129
N-(5-chloro-2-methoxyphenyl)-3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
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N-(4-chloro-2-fluorophenyl)-3-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide
CID 56526866
N-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]cyclopentanecarboxamide
CID 38764224
N-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide
CID 59393936
N-(5-chloro-2-methoxyphenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98190117
N-(5-chloro-2-methoxyphenyl)-2-(cyclopropylmethylamino)acetamide
CID 60842124
N-(5-chloro-2-methoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 2681972
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 7900754
methyl 2-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-2-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The IUPAC name of 3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide (CID 51964095) is 3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The canonical SMILES for 3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide is COc1ccc(Cl)cc1NC(=O)CCN1CCO[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The InChIKey is XZNZTQSVYXEKNL-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-23-16-7-6-13(19)12-14(16)20-18(22)8-9-21-10-11-24-17-5-3-2-4-15(17)21/h6-7,12,15,17H,2-5,8-11H2,1H3,(H,20,22)/t15-,17+/m0/s1.
What are the key properties of 3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide has a molecular weight of 352.86 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide is sourced from PubChem (CID 51964095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).