1-[(2R,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(4-fluorophenyl)ethanone

C18H21FN4O2 — CID 134690367

IUPAC1-[(2R,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1nc([C@H]2C[C@H]3CCN(C(=O)Cc4ccc(F)cc4)C[C@@H]3O2)n[nH]1
InChIInChI=1S/C18H21FN4O2/c1-11-20-18(22-21-11)15-9-13-6-7-23(10-16(13)25-15)17(24)8-12-2-4-14(19)5-3-12/h2-5,13,15-16H,6-10H2,1H3,(H,20,21,22)/t13-,15-,16+/m1/s1
InChIKeyWOXVGZSREGEVGQ-BMFZPTHFSA-N
MW344.39 g/mol
LogP2.17
Rot. Bonds3

About 1-[(2R,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(4-fluorophenyl)ethanone

1-[(2R,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 134690367) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[(2R,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(2R,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(4-fluorophenyl)ethanone
PubChem CID134690367
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name1-[(2R,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1nc([C@H]2C[C@H]3CCN(C(=O)Cc4ccc(F)cc4)C[C@@H]3O2)n[nH]1
InChIInChI=1S/C18H21FN4O2/c1-11-20-18(22-21-11)15-9-13-6-7-23(10-16(13)25-15)17(24)8-12-2-4-14(19)5-3-12/h2-5,13,15-16H,6-10H2,1H3,(H,20,21,22)/t13-,15-,16+/m1/s1
InChIKeyWOXVGZSREGEVGQ-BMFZPTHFSA-N
XLogP2.17
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(4-fluorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxolan-2-yl-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 51105799
2-(2-Fluorophenyl)-1-[3-(5-methyl-4H-1,2,4-triazol-3-YL)piperidin-1-YL]ethan-1-one
CID 53192164
N-[2-(4-fluorophenyl)ethyl]-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]acetamide
CID 72122742
1-{4-[(5-Ethyl-4H-1,2,4-triazol-3-YL)methyl]piperidin-1-YL}-2-(3-fluorophenyl)ethan-1-one
CID 91909431
1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone
CID 97369801
1-[(2R,3aS,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone
CID 134690132
2-(3-fluorophenyl)-1-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 53192151
1-[4-(5-Cyclopropyl-4H-1,2,4-triazol-3-YL)piperidino]-2-(2-fluorophenyl)-1-ethanone
CID 53566869
N-(5-(tetrahydrofuran-2-yl)-1H-1,2,4-triazol-3-yl)-2-(2,4,5-trifluorophenyl)acetamide
CID 71702134
2-(4-fluorophenyl)-2-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]acetamide
CID 71872318
2-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-(4-fluorophenyl)acetamide
CID 71928106
2-(4-fluorophenyl)-2-[2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]acetamide
CID 72122583

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(2R,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(4-fluorophenyl)ethanone (CID 134690367) is 1-[(2R,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(2R,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(2R,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(4-fluorophenyl)ethanone is Cc1nc([C@H]2C[C@H]3CCN(C(=O)Cc4ccc(F)cc4)C[C@@H]3O2)n[nH]1.
What is the InChIKey of 1-[(2R,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is WOXVGZSREGEVGQ-BMFZPTHFSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-11-20-18(22-21-11)15-9-13-6-7-23(10-16(13)25-15)17(24)8-12-2-4-14(19)5-3-12/h2-5,13,15-16H,6-10H2,1H3,(H,20,21,22)/t13-,15-,16+/m1/s1.
What are the key properties of 1-[(2R,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(4-fluorophenyl)ethanone?
1-[(2R,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 344.39 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 134690367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).