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

C20H21FN2O3 — CID 155503999

IUPACN-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-fluoro-4-hydroxybenzamide
SMILESO=C(N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)c1ccc(O)cc1F
InChIInChI=1S/C20H21FN2O3/c21-18-9-16(24)6-7-17(18)20(25)22-14-8-15-12-26-19(11-23(15)10-14)13-4-2-1-3-5-13/h1-7,9,14-15,19,24H,8,10-12H2,(H,22,25)/t14-,15+,19-/m1/s1
InChIKeyMLVBIPYRGPYSQV-ZRGWGRIASA-N
MW356.40 g/mol
LogP2.48
Rot. Bonds3

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

N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-fluoro-4-hydroxybenzamide (PubChem CID 155503999) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 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]-2-fluoro-4-hydroxybenzamide.

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]-2-fluoro-4-hydroxybenzamide
PubChem CID155503999
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC NameN-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-fluoro-4-hydroxybenzamide
SMILESO=C(N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)c1ccc(O)cc1F
InChIInChI=1S/C20H21FN2O3/c21-18-9-16(24)6-7-17(18)20(25)22-14-8-15-12-26-19(11-23(15)10-14)13-4-2-1-3-5-13/h1-7,9,14-15,19,24H,8,10-12H2,(H,22,25)/t14-,15+,19-/m1/s1
InChIKeyMLVBIPYRGPYSQV-ZRGWGRIASA-N
XLogP2.48
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 154821183
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,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-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide
CID 155503009
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
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155495814
N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-cyclopropyl-1-methylpyrazole-3-carboxamide
CID 154819814
(2S)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-3-phenylpropanamide
CID 155501997
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-methyloxetane-3-carboxamide
CID 155502996
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide
CID 155508939
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 154817084

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]-2-fluoro-4-hydroxybenzamide?
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]-2-fluoro-4-hydroxybenzamide (CID 155503999) is N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-fluoro-4-hydroxybenzamide.
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]-2-fluoro-4-hydroxybenzamide?
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]-2-fluoro-4-hydroxybenzamide is O=C(N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)c1ccc(O)cc1F.
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]-2-fluoro-4-hydroxybenzamide?
The InChIKey is MLVBIPYRGPYSQV-ZRGWGRIASA-N. The full InChI is InChI=1S/C20H21FN2O3/c21-18-9-16(24)6-7-17(18)20(25)22-14-8-15-12-26-19(11-23(15)10-14)13-4-2-1-3-5-13/h1-7,9,14-15,19,24H,8,10-12H2,(H,22,25)/t14-,15+,19-/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]-2-fluoro-4-hydroxybenzamide?
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-fluoro-4-hydroxybenzamide has a molecular weight of 356.40 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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]-2-fluoro-4-hydroxybenzamide is sourced from PubChem (CID 155503999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).