6-[(5aS,8aS)-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepin-4-yl]-N-[[3-(2-fluorophenoxy)phenyl]methyl]pyrazine-2-carboxamide

C25H25FN4O4 — CID 166326140

IUPAC6-[(5aS,8aS)-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepin-4-yl]-N-[[3-(2-fluorophenoxy)phenyl]methyl]pyrazine-2-carboxamide
SMILESO=C(NCc1cccc(Oc2ccccc2F)c1)c1cncc(N2CCO[C@@H]3COC[C@@H]3C2)n1
InChIInChI=1S/C25H25FN4O4/c26-20-6-1-2-7-22(20)34-19-5-3-4-17(10-19)11-28-25(31)21-12-27-13-24(29-21)30-8-9-33-23-16-32-15-18(23)14-30/h1-7,10,12-13,18,23H,8-9,11,14-16H2,(H,28,31)/t18-,23+/m0/s1
InChIKeyNSHDEYWYNCXOJY-FDDCHVKYSA-N
MW464.50 g/mol
LogP3.19
Rot. Bonds6

About 6-[(5aS,8aS)-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepin-4-yl]-N-[[3-(2-fluorophenoxy)phenyl]methyl]pyrazine-2-carboxamide

6-[(5aS,8aS)-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepin-4-yl]-N-[[3-(2-fluorophenoxy)phenyl]methyl]pyrazine-2-carboxamide (PubChem CID 166326140) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is 6-[(5aS,8aS)-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepin-4-yl]-N-[[3-(2-fluorophenoxy)phenyl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[(5aS,8aS)-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepin-4-yl]-N-[[3-(2-fluorophenoxy)phenyl]methyl]pyrazine-2-carboxamide
PubChem CID166326140
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Name6-[(5aS,8aS)-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepin-4-yl]-N-[[3-(2-fluorophenoxy)phenyl]methyl]pyrazine-2-carboxamide
SMILESO=C(NCc1cccc(Oc2ccccc2F)c1)c1cncc(N2CCO[C@@H]3COC[C@@H]3C2)n1
InChIInChI=1S/C25H25FN4O4/c26-20-6-1-2-7-22(20)34-19-5-3-4-17(10-19)11-28-25(31)21-12-27-13-24(29-21)30-8-9-33-23-16-32-15-18(23)14-30/h1-7,10,12-13,18,23H,8-9,11,14-16H2,(H,28,31)/t18-,23+/m0/s1
InChIKeyNSHDEYWYNCXOJY-FDDCHVKYSA-N
XLogP3.19
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(5aS,8aS)-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepin-4-yl]-N-[[3-(2-fluorophenoxy)phenyl]methyl]pyrazine-2-carboxamide with MolForge

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Related Compounds

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[6-(2-cyclopropylmorpholin-4-yl)pyrazin-2-yl]-morpholin-4-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of 6-[(5aS,8aS)-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepin-4-yl]-N-[[3-(2-fluorophenoxy)phenyl]methyl]pyrazine-2-carboxamide?
The IUPAC name of 6-[(5aS,8aS)-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepin-4-yl]-N-[[3-(2-fluorophenoxy)phenyl]methyl]pyrazine-2-carboxamide (CID 166326140) is 6-[(5aS,8aS)-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepin-4-yl]-N-[[3-(2-fluorophenoxy)phenyl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-[(5aS,8aS)-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepin-4-yl]-N-[[3-(2-fluorophenoxy)phenyl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for 6-[(5aS,8aS)-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepin-4-yl]-N-[[3-(2-fluorophenoxy)phenyl]methyl]pyrazine-2-carboxamide is O=C(NCc1cccc(Oc2ccccc2F)c1)c1cncc(N2CCO[C@@H]3COC[C@@H]3C2)n1.
What is the InChIKey of 6-[(5aS,8aS)-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepin-4-yl]-N-[[3-(2-fluorophenoxy)phenyl]methyl]pyrazine-2-carboxamide?
The InChIKey is NSHDEYWYNCXOJY-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H25FN4O4/c26-20-6-1-2-7-22(20)34-19-5-3-4-17(10-19)11-28-25(31)21-12-27-13-24(29-21)30-8-9-33-23-16-32-15-18(23)14-30/h1-7,10,12-13,18,23H,8-9,11,14-16H2,(H,28,31)/t18-,23+/m0/s1.
What are the key properties of 6-[(5aS,8aS)-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepin-4-yl]-N-[[3-(2-fluorophenoxy)phenyl]methyl]pyrazine-2-carboxamide?
6-[(5aS,8aS)-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepin-4-yl]-N-[[3-(2-fluorophenoxy)phenyl]methyl]pyrazine-2-carboxamide has a molecular weight of 464.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5aS,8aS)-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepin-4-yl]-N-[[3-(2-fluorophenoxy)phenyl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 166326140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).