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

C19H23FN4O2 — CID 97475525

IUPAC1-[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(C(=O)Cc4ccccc4F)CC[C@H]32)n[nH]1
InChIInChI=1S/C19H23FN4O2/c1-12-21-18(23-22-12)9-17-15-6-7-24(10-14(15)11-26-17)19(25)8-13-4-2-3-5-16(13)20/h2-5,14-15,17H,6-11H2,1H3,(H,21,22,23)/t14-,15-,17+/m1/s1
InChIKeyXTUKDLRYZLOHKB-INMHGKMJSA-N
MW358.42 g/mol
LogP1.90
Rot. Bonds4

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

1-[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 97475525) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone
PubChem CID97475525
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name1-[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(C(=O)Cc4ccccc4F)CC[C@H]32)n[nH]1
InChIInChI=1S/C19H23FN4O2/c1-12-21-18(23-22-12)9-17-15-6-7-24(10-14(15)11-26-17)19(25)8-13-4-2-3-5-16(13)20/h2-5,14-15,17H,6-11H2,1H3,(H,21,22,23)/t14-,15-,17+/m1/s1
InChIKeyXTUKDLRYZLOHKB-INMHGKMJSA-N
XLogP1.90
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone (CID 97475525) is 1-[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone is Cc1nc(C[C@@H]2OC[C@H]3CN(C(=O)Cc4ccccc4F)CC[C@H]32)n[nH]1.
What is the InChIKey of 1-[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is XTUKDLRYZLOHKB-INMHGKMJSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-12-21-18(23-22-12)9-17-15-6-7-24(10-14(15)11-26-17)19(25)8-13-4-2-3-5-16(13)20/h2-5,14-15,17H,6-11H2,1H3,(H,21,22,23)/t14-,15-,17+/m1/s1.
What are the key properties of 1-[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone?
1-[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 358.42 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 97475525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).