N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide

C23H26N2O4 — CID 154816342

IUPACN-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1
InChIInChI=1S/C23H26N2O4/c26-23(9-7-16-6-8-20-21(10-16)29-15-28-20)24-18-11-19-14-27-22(13-25(19)12-18)17-4-2-1-3-5-17/h1-6,8,10,18-19,22H,7,9,11-15H2,(H,24,26)/t18-,19+,22-/m1/s1
InChIKeyAINCYBNGOVPHOT-XQBPLPMBSA-N
MW394.47 g/mol
LogP2.68
Rot. Bonds5

About N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide

N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide (PubChem CID 154816342) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

Compound NameN-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide
PubChem CID154816342
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC NameN-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1
InChIInChI=1S/C23H26N2O4/c26-23(9-7-16-6-8-20-21(10-16)29-15-28-20)24-18-11-19-14-27-22(13-25(19)12-18)17-4-2-1-3-5-17/h1-6,8,10,18-19,22H,7,9,11-15H2,(H,24,26)/t18-,19+,22-/m1/s1
InChIKeyAINCYBNGOVPHOT-XQBPLPMBSA-N
XLogP2.68
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide with MolForge

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Related Compounds

N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-hydroxyphenyl)propanamide
CID 155509977
N-[2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]benzamide
CID 154822716
3-(1,3-benzodioxol-5-yl)-N-(1-cyclopropylpiperidin-4-yl)propanamide
CID 43051485
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-oxo-1-pyridinyl)acetamide
CID 154818205
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
3-(1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)propanamide
CID 114549652
3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide
CID 59297033
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylacetamide
CID 45144945
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-4-carboxamide
CID 154820381
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3,5-difluoropyridine-2-carboxamide
CID 155493306
3-(1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide
CID 56893110
3-(1,3-benzodioxol-5-yl)-N-[(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidin-3-yl]propanamide
CID 166614034

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide?
The IUPAC name of N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide (CID 154816342) is N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide.
What is the SMILES notation for N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide?
The canonical SMILES for N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide is O=C(CCc1ccc2c(c1)OCO2)N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1.
What is the InChIKey of N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide?
The InChIKey is AINCYBNGOVPHOT-XQBPLPMBSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-23(9-7-16-6-8-20-21(10-16)29-15-28-20)24-18-11-19-14-27-22(13-25(19)12-18)17-4-2-1-3-5-17/h1-6,8,10,18-19,22H,7,9,11-15H2,(H,24,26)/t18-,19+,22-/m1/s1.
What are the key properties of N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide?
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide has a molecular weight of 394.47 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 154816342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).