2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide

C20H26N4O4 — CID 155497258

IUPAC2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)Cc3noc4ccccc34)C[C@H]2CO1
InChIInChI=1S/C20H26N4O4/c1-23(2)20(26)8-15-11-24-10-13(7-14(24)12-27-15)21-19(25)9-17-16-5-3-4-6-18(16)28-22-17/h3-6,13-15H,7-12H2,1-2H3,(H,21,25)/t13-,14+,15+/m1/s1
InChIKeyBPCHJZMUGFOGLA-ILXRZTDVSA-N
MW386.45 g/mol
LogP0.81
Rot. Bonds5

About 2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide

2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide (PubChem CID 155497258) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
PubChem CID155497258
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)Cc3noc4ccccc34)C[C@H]2CO1
InChIInChI=1S/C20H26N4O4/c1-23(2)20(26)8-15-11-24-10-13(7-14(24)12-27-15)21-19(25)9-17-16-5-3-4-6-18(16)28-22-17/h3-6,13-15H,7-12H2,1-2H3,(H,21,25)/t13-,14+,15+/m1/s1
InChIKeyBPCHJZMUGFOGLA-ILXRZTDVSA-N
XLogP0.81
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-pyridin-3-ylpropanamide
CID 155499779
N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chlorophenyl)propanamide;formic acid
CID 154921991
N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylpyridine-3-carboxamide
CID 155492504
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 155504452
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 155503994
(3R)-N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 163333893
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide
CID 155491870
2-[(3S,7R,8aS)-7-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide;formic acid
CID 154922938
2-(1,2-benzoxazol-3-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide
CID 91797497
2-[(3S,7R,8aS)-7-[(3,4-dimethoxyphenyl)carbamoylamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
CID 154819103
2-(1,2-benzoxazol-3-yl)-N-[2-(cyclohexylamino)-2-oxoethyl]acetamide
CID 71935457
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 155500145

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide (CID 155497258) is 2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)Cc3noc4ccccc34)C[C@H]2CO1.
What is the InChIKey of 2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide?
The InChIKey is BPCHJZMUGFOGLA-ILXRZTDVSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-23(2)20(26)8-15-11-24-10-13(7-14(24)12-27-15)21-19(25)9-17-16-5-3-4-6-18(16)28-22-17/h3-6,13-15H,7-12H2,1-2H3,(H,21,25)/t13-,14+,15+/m1/s1.
What are the key properties of 2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide?
2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide has a molecular weight of 386.45 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 155497258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).