N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide

C22H26N2O3 — CID 154820224

IUPACN-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide
SMILESC[C@@H]1CN2C[C@@H](NC(=O)c3ccc(COc4ccccc4)cc3)C[C@H]2CO1
InChIInChI=1S/C22H26N2O3/c1-16-12-24-13-19(11-20(24)15-26-16)23-22(25)18-9-7-17(8-10-18)14-27-21-5-3-2-4-6-21/h2-10,16,19-20H,11-15H2,1H3,(H,23,25)/t16-,19+,20+/m1/s1
InChIKeyBDMQYPNNOJUQCK-UXPWSPDFSA-N
MW366.46 g/mol
LogP2.86
Rot. Bonds5

About N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide

N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide (PubChem CID 154820224) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide.

Molecular Properties

Compound NameN-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide
PubChem CID154820224
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide
SMILESC[C@@H]1CN2C[C@@H](NC(=O)c3ccc(COc4ccccc4)cc3)C[C@H]2CO1
InChIInChI=1S/C22H26N2O3/c1-16-12-24-13-19(11-20(24)15-26-16)23-22(25)18-9-7-17(8-10-18)14-27-21-5-3-2-4-6-21/h2-10,16,19-20H,11-15H2,1H3,(H,23,25)/t16-,19+,20+/m1/s1
InChIKeyBDMQYPNNOJUQCK-UXPWSPDFSA-N
XLogP2.86
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide with MolForge

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Related Compounds

N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(difluoromethoxy)benzamide
CID 155508605
1-[(3R,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-phenoxyphenyl)urea
CID 154819930
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
CID 155508732
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-aminoethoxy)-4-methylbenzamide
CID 154817674
N-cyclohexyl-4-(phenoxymethyl)benzamide
CID 40606245
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-ethoxybenzamide
CID 155499431
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzamide;dihydrochloride
CID 163334930
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 155510000
N-[(3R,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-methylphenoxy)acetamide
CID 154820695
N-[(3R,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]quinoline-4-carboxamide
CID 155498681
4-[(4-chlorophenoxy)methyl]-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide
CID 118711000
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,2,4-triazol-4-yl)benzamide
CID 155919644

Frequently Asked Questions

What is the IUPAC name of N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide?
The IUPAC name of N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide (CID 154820224) is N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide.
What is the SMILES notation for N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide?
The canonical SMILES for N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide is C[C@@H]1CN2C[C@@H](NC(=O)c3ccc(COc4ccccc4)cc3)C[C@H]2CO1.
What is the InChIKey of N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide?
The InChIKey is BDMQYPNNOJUQCK-UXPWSPDFSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16-12-24-13-19(11-20(24)15-26-16)23-22(25)18-9-7-17(8-10-18)14-27-21-5-3-2-4-6-21/h2-10,16,19-20H,11-15H2,1H3,(H,23,25)/t16-,19+,20+/m1/s1.
What are the key properties of N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide?
N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide has a molecular weight of 366.46 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide is sourced from PubChem (CID 154820224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).