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

C19H19F2N3O2 — CID 155493306

IUPACN-[(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
SMILESO=C(N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)c1ncc(F)cc1F
InChIInChI=1S/C19H19F2N3O2/c20-13-6-16(21)18(22-8-13)19(25)23-14-7-15-11-26-17(10-24(15)9-14)12-4-2-1-3-5-12/h1-6,8,14-15,17H,7,9-11H2,(H,23,25)/t14-,15+,17-/m1/s1
InChIKeyUIVQQCJXXOZNLX-HLLBOEOZSA-N
MW359.38 g/mol
LogP2.30
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]-3,5-difluoropyridine-2-carboxamide

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 (PubChem CID 155493306) has the molecular formula C19H19F2N3O2 and a molecular weight of 359.38 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]-3,5-difluoropyridine-2-carboxamide.

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]-3,5-difluoropyridine-2-carboxamide
PubChem CID155493306
Molecular FormulaC19H19F2N3O2
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC NameN-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3,5-difluoropyridine-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)c1ncc(F)cc1F
InChIInChI=1S/C19H19F2N3O2/c20-13-6-16(21)18(22-8-13)19(25)23-14-7-15-11-26-17(10-24(15)9-14)12-4-2-1-3-5-12/h1-6,8,14-15,17H,7,9-11H2,(H,23,25)/t14-,15+,17-/m1/s1
InChIKeyUIVQQCJXXOZNLX-HLLBOEOZSA-N
XLogP2.30
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-3,5-difluoropyridine-2-carboxamide?
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]-3,5-difluoropyridine-2-carboxamide (CID 155493306) is N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3,5-difluoropyridine-2-carboxamide.
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]-3,5-difluoropyridine-2-carboxamide?
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]-3,5-difluoropyridine-2-carboxamide is O=C(N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)c1ncc(F)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]-3,5-difluoropyridine-2-carboxamide?
The InChIKey is UIVQQCJXXOZNLX-HLLBOEOZSA-N. The full InChI is InChI=1S/C19H19F2N3O2/c20-13-6-16(21)18(22-8-13)19(25)23-14-7-15-11-26-17(10-24(15)9-14)12-4-2-1-3-5-12/h1-6,8,14-15,17H,7,9-11H2,(H,23,25)/t14-,15+,17-/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]-3,5-difluoropyridine-2-carboxamide?
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 has a molecular weight of 359.38 g/mol, XLogP of 2.30, 3 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-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3,5-difluoropyridine-2-carboxamide is sourced from PubChem (CID 155493306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).