N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide

C18H21FN4O2 — CID 155502236

IUPACN-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
SMILESC[C@@H]1CN2C[C@@H](NC(=O)c3cn[nH]c3-c3ccccc3F)C[C@H]2CO1
InChIInChI=1S/C18H21FN4O2/c1-11-8-23-9-12(6-13(23)10-25-11)21-18(24)15-7-20-22-17(15)14-4-2-3-5-16(14)19/h2-5,7,11-13H,6,8-10H2,1H3,(H,20,22)(H,21,24)/t11-,12+,13+/m1/s1
InChIKeyAOJDWNVLVGTYLI-AGIUHOORSA-N
MW344.39 g/mol
LogP1.81
Rot. Bonds3

About N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide

N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide (PubChem CID 155502236) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
PubChem CID155502236
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC NameN-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
SMILESC[C@@H]1CN2C[C@@H](NC(=O)c3cn[nH]c3-c3ccccc3F)C[C@H]2CO1
InChIInChI=1S/C18H21FN4O2/c1-11-8-23-9-12(6-13(23)10-25-11)21-18(24)15-7-20-22-17(15)14-4-2-3-5-16(14)19/h2-5,7,11-13H,6,8-10H2,1H3,(H,20,22)(H,21,24)/t11-,12+,13+/m1/s1
InChIKeyAOJDWNVLVGTYLI-AGIUHOORSA-N
XLogP1.81
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide (CID 155502236) is N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide is C[C@@H]1CN2C[C@@H](NC(=O)c3cn[nH]c3-c3ccccc3F)C[C@H]2CO1.
What is the InChIKey of N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide?
The InChIKey is AOJDWNVLVGTYLI-AGIUHOORSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-11-8-23-9-12(6-13(23)10-25-11)21-18(24)15-7-20-22-17(15)14-4-2-3-5-16(14)19/h2-5,7,11-13H,6,8-10H2,1H3,(H,20,22)(H,21,24)/t11-,12+,13+/m1/s1.
What are the key properties of N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide?
N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide has a molecular weight of 344.39 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 155502236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).