4-[(6-ethylpyrazin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine

C23H22F3N3O2 — CID 141358584

IUPAC4-[(6-ethylpyrazin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCc1cncc(CN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2)n1
InChIInChI=1S/C23H22F3N3O2/c1-2-19-12-27-13-20(28-19)15-29-9-10-30-22-8-5-17(11-18(22)14-29)16-3-6-21(7-4-16)31-23(24,25)26/h3-8,11-13H,2,9-10,14-15H2,1H3
InChIKeyRIXOPMUQYYLZMH-UHFFFAOYSA-N
MW429.44 g/mol
LogP5.00
Rot. Bonds5

About 4-[(6-ethylpyrazin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[(6-ethylpyrazin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 141358584) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 4-[(6-ethylpyrazin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(6-ethylpyrazin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID141358584
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name4-[(6-ethylpyrazin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCc1cncc(CN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2)n1
InChIInChI=1S/C23H22F3N3O2/c1-2-19-12-27-13-20(28-19)15-29-9-10-30-22-8-5-17(11-18(22)14-29)16-3-6-21(7-4-16)31-23(24,25)26/h3-8,11-13H,2,9-10,14-15H2,1H3
InChIKeyRIXOPMUQYYLZMH-UHFFFAOYSA-N
XLogP5.00
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethylpyrazin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(6-ethylpyrazin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 141358584) is 4-[(6-ethylpyrazin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(6-ethylpyrazin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(6-ethylpyrazin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine is CCc1cncc(CN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2)n1.
What is the InChIKey of 4-[(6-ethylpyrazin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is RIXOPMUQYYLZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-2-19-12-27-13-20(28-19)15-29-9-10-30-22-8-5-17(11-18(22)14-29)16-3-6-21(7-4-16)31-23(24,25)26/h3-8,11-13H,2,9-10,14-15H2,1H3.
What are the key properties of 4-[(6-ethylpyrazin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(6-ethylpyrazin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 429.44 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethylpyrazin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 141358584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).