HXYAVKKICZNNMH-TXEJJXNPSA-N

Name: HXYAVKKICZNNMH-TXEJJXNPSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₂₀F₄N₂O₃ — CID 139450410

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone

SMILESO=C(COc1ccc(OC(F)(F)F)cc1F)N1CC[C@@H]2CNC[C@@H]2CC1

InChIInChI=1S/C17H20F4N2O3/c18-14-7-13(26-17(19,20)21)1-2-15(14)25-10-16(24)23-5-3-11-8-22-9-12(11)4-6-23/h1-2,7,11-12,22H,3-6,8-10H2/t11-,12+

InChIKeyHXYAVKKICZNNMH-TXEJJXNPSA-N

MW376.35 g/mol

LogP2.56

Rot. Bonds4

About HXYAVKKICZNNMH-TXEJJXNPSA-N

HXYAVKKICZNNMH-TXEJJXNPSA-N (PubChem CID 139450410) has the molecular formula C₁₇H₂₀F₄N₂O₃ and a molecular weight of 376.35 g/mol. Its IUPAC name is 1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone.

Molecular Properties

Compound Name	HXYAVKKICZNNMH-TXEJJXNPSA-N
PubChem CID	139450410
Molecular Formula	C₁₇H₂₀F₄N₂O₃
Molecular Weight	376.35 g/mol
Exact Mass	376.14
IUPAC Name	1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone
SMILES	O=C(COc1ccc(OC(F)(F)F)cc1F)N1CC[C@@H]2CNC[C@@H]2CC1
InChI	InChI=1S/C17H20F4N2O3/c18-14-7-13(26-17(19,20)21)1-2-15(14)25-10-16(24)23-5-3-11-8-22-9-12(11)4-6-23/h1-2,7,11-12,22H,3-6,8-10H2/t11-,12+
InChIKey	HXYAVKKICZNNMH-TXEJJXNPSA-N
XLogP	2.56
TPSA	50.80 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.35
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of HXYAVKKICZNNMH-TXEJJXNPSA-N?

The IUPAC name of HXYAVKKICZNNMH-TXEJJXNPSA-N (CID 139450410) is 1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-2-[2-fluoro-4-(trifluoromethoxy)phenoxy]ethanone.

What is the SMILES notation for HXYAVKKICZNNMH-TXEJJXNPSA-N?

The canonical SMILES for HXYAVKKICZNNMH-TXEJJXNPSA-N is O=C(COc1ccc(OC(F)(F)F)cc1F)N1CC[C@@H]2CNC[C@@H]2CC1.

What is the InChIKey of HXYAVKKICZNNMH-TXEJJXNPSA-N?

The InChIKey is HXYAVKKICZNNMH-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H20F4N2O3/c18-14-7-13(26-17(19,20)21)1-2-15(14)25-10-16(24)23-5-3-11-8-22-9-12(11)4-6-23/h1-2,7,11-12,22H,3-6,8-10H2/t11-,12+.

What are the key properties of HXYAVKKICZNNMH-TXEJJXNPSA-N?

HXYAVKKICZNNMH-TXEJJXNPSA-N has a molecular weight of 376.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for HXYAVKKICZNNMH-TXEJJXNPSA-N is sourced from PubChem (CID 139450410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 139450410 — identifiers, structure, computed properties (public domain)

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