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

C16H20F2N2O3 — CID 155508605

IUPACN-[(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
SMILESC[C@H]1CN2C[C@H](NC(=O)c3ccc(OC(F)F)cc3)C[C@H]2CO1
InChIInChI=1S/C16H20F2N2O3/c1-10-7-20-8-12(6-13(20)9-22-10)19-15(21)11-2-4-14(5-3-11)23-16(17)18/h2-5,10,12-13,16H,6-9H2,1H3,(H,19,21)/t10-,12+,13-/m0/s1
InChIKeyQVWKQPUNUUDFNW-UHTWSYAYSA-N
MW326.34 g/mol
LogP1.88
Rot. Bonds4

About 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

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 (PubChem CID 155508605) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID155508605
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC NameN-[(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
SMILESC[C@H]1CN2C[C@H](NC(=O)c3ccc(OC(F)F)cc3)C[C@H]2CO1
InChIInChI=1S/C16H20F2N2O3/c1-10-7-20-8-12(6-13(20)9-22-10)19-15(21)11-2-4-14(5-3-11)23-16(17)18/h2-5,10,12-13,16H,6-9H2,1H3,(H,19,21)/t10-,12+,13-/m0/s1
InChIKeyQVWKQPUNUUDFNW-UHTWSYAYSA-N
XLogP1.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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,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-[(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-propan-2-yloxybenzamide
CID 155497195
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methoxypyridine-4-carboxamide
CID 155498454
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-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzamide
CID 155505913
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
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]-2,5-dimethylfuran-3-carboxamide
CID 155502422
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-2-methylbenzamide
CID 155505209
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-methoxy-2-methylbenzamide
CID 155500497

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN2C[C@H](NC(=O)c3ccc(OC(F)F)cc3)C[C@H]2CO1.
What is the InChIKey of 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?
The InChIKey is QVWKQPUNUUDFNW-UHTWSYAYSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-10-7-20-8-12(6-13(20)9-22-10)19-15(21)11-2-4-14(5-3-11)23-16(17)18/h2-5,10,12-13,16H,6-9H2,1H3,(H,19,21)/t10-,12+,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 326.34 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155508605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).