N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)pyrrole-2-carboxamide

C16H21F2N3O2 — CID 154823650

IUPACN-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)pyrrole-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CO[C@H](C3CC3)CN2C1)c1cccn1C(F)F
InChIInChI=1S/C16H21F2N3O2/c17-16(18)21-5-1-2-13(21)15(22)19-11-6-12-9-23-14(10-3-4-10)8-20(12)7-11/h1-2,5,10-12,14,16H,3-4,6-9H2,(H,19,22)/t11-,12+,14+/m1/s1
InChIKeyQDAQLFUOCHMACP-DYEKYZERSA-N
MW325.36 g/mol
LogP1.86
Rot. Bonds4

About N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)pyrrole-2-carboxamide

N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)pyrrole-2-carboxamide (PubChem CID 154823650) has the molecular formula C16H21F2N3O2 and a molecular weight of 325.36 g/mol. Its IUPAC name is N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)pyrrole-2-carboxamide
PubChem CID154823650
Molecular FormulaC16H21F2N3O2
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC NameN-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)pyrrole-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CO[C@H](C3CC3)CN2C1)c1cccn1C(F)F
InChIInChI=1S/C16H21F2N3O2/c17-16(18)21-5-1-2-13(21)15(22)19-11-6-12-9-23-14(10-3-4-10)8-20(12)7-11/h1-2,5,10-12,14,16H,3-4,6-9H2,(H,19,22)/t11-,12+,14+/m1/s1
InChIKeyQDAQLFUOCHMACP-DYEKYZERSA-N
XLogP1.86
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)pyrrole-2-carboxamide (CID 154823650) is N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)pyrrole-2-carboxamide is O=C(N[C@@H]1C[C@H]2CO[C@H](C3CC3)CN2C1)c1cccn1C(F)F.
What is the InChIKey of N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)pyrrole-2-carboxamide?
The InChIKey is QDAQLFUOCHMACP-DYEKYZERSA-N. The full InChI is InChI=1S/C16H21F2N3O2/c17-16(18)21-5-1-2-13(21)15(22)19-11-6-12-9-23-14(10-3-4-10)8-20(12)7-11/h1-2,5,10-12,14,16H,3-4,6-9H2,(H,19,22)/t11-,12+,14+/m1/s1.
What are the key properties of N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)pyrrole-2-carboxamide?
N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)pyrrole-2-carboxamide has a molecular weight of 325.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(difluoromethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154823650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).