ZQKKUACPEQGYGK-LJQANCHMSA-N

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

C₂₃H₂₂FN₇O — CID 58110035

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

IUPAC(9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

SMILESCOc1cc(Nc2nc3n(n2)CC=CC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)n1

InChIInChI=1S/C23H22FN7O/c1-15-25-14-31(28-15)20-11-10-18(13-21(20)32-2)26-23-27-22-19(5-3-4-12-30(22)29-23)16-6-8-17(24)9-7-16/h3-4,6-11,13-14,19H,5,12H2,1-2H3,(H,26,29)/t19-/m1/s1

InChIKeyZQKKUACPEQGYGK-LJQANCHMSA-N

MW431.48 g/mol

LogP4.15

Rot. Bonds5

About ZQKKUACPEQGYGK-LJQANCHMSA-N

ZQKKUACPEQGYGK-LJQANCHMSA-N (PubChem CID 58110035) has the molecular formula C₂₃H₂₂FN₇O and a molecular weight of 431.48 g/mol. Its IUPAC name is (9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound Name	ZQKKUACPEQGYGK-LJQANCHMSA-N
PubChem CID	58110035
Molecular Formula	C₂₃H₂₂FN₇O
Molecular Weight	431.48 g/mol
Exact Mass	431.19
IUPAC Name	(9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILES	COc1cc(Nc2nc3n(n2)CC=CC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)n1
InChI	InChI=1S/C23H22FN7O/c1-15-25-14-31(28-15)20-11-10-18(13-21(20)32-2)26-23-27-22-19(5-3-4-12-30(22)29-23)16-6-8-17(24)9-7-16/h3-4,6-11,13-14,19H,5,12H2,1-2H3,(H,26,29)/t19-/m1/s1
InChIKey	ZQKKUACPEQGYGK-LJQANCHMSA-N
XLogP	4.15
TPSA	82.68 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.48
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ZQKKUACPEQGYGK-LJQANCHMSA-N?

The IUPAC name of ZQKKUACPEQGYGK-LJQANCHMSA-N (CID 58110035) is (9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

What is the SMILES notation for ZQKKUACPEQGYGK-LJQANCHMSA-N?

The canonical SMILES for ZQKKUACPEQGYGK-LJQANCHMSA-N is COc1cc(Nc2nc3n(n2)CC=CC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)n1.

What is the InChIKey of ZQKKUACPEQGYGK-LJQANCHMSA-N?

The InChIKey is ZQKKUACPEQGYGK-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-15-25-14-31(28-15)20-11-10-18(13-21(20)32-2)26-23-27-22-19(5-3-4-12-30(22)29-23)16-6-8-17(24)9-7-16/h3-4,6-11,13-14,19H,5,12H2,1-2H3,(H,26,29)/t19-/m1/s1.

What are the key properties of ZQKKUACPEQGYGK-LJQANCHMSA-N?

ZQKKUACPEQGYGK-LJQANCHMSA-N has a molecular weight of 431.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ZQKKUACPEQGYGK-LJQANCHMSA-N is sourced from PubChem (CID 58110035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 58110035 — identifiers, structure, computed properties (public domain)

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