[(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-fluorophenyl)methanone

C18H21FN4O2 — CID 97484023

IUPAC[(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-fluorophenyl)methanone
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(C(=O)c4ccccc4F)CC[C@H]32)n[nH]1
InChIInChI=1S/C18H21FN4O2/c1-11-20-17(22-21-11)8-16-13-6-7-23(9-12(13)10-25-16)18(24)14-4-2-3-5-15(14)19/h2-5,12-13,16H,6-10H2,1H3,(H,20,21,22)/t12-,13-,16+/m1/s1
InChIKeyMXWRBVUGQZDVLU-IOASZLSFSA-N
MW344.39 g/mol
LogP1.97
Rot. Bonds3

About [(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-fluorophenyl)methanone

[(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-fluorophenyl)methanone (PubChem CID 97484023) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is [(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-fluorophenyl)methanone.

Molecular Properties

Compound Name[(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-fluorophenyl)methanone
PubChem CID97484023
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name[(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-fluorophenyl)methanone
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(C(=O)c4ccccc4F)CC[C@H]32)n[nH]1
InChIInChI=1S/C18H21FN4O2/c1-11-20-17(22-21-11)8-16-13-6-7-23(9-12(13)10-25-16)18(24)14-4-2-3-5-15(14)19/h2-5,12-13,16H,6-10H2,1H3,(H,20,21,22)/t12-,13-,16+/m1/s1
InChIKeyMXWRBVUGQZDVLU-IOASZLSFSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-fluorophenyl)methanone?
The IUPAC name of [(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-fluorophenyl)methanone (CID 97484023) is [(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-fluorophenyl)methanone.
What is the SMILES notation for [(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-fluorophenyl)methanone?
The canonical SMILES for [(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-fluorophenyl)methanone is Cc1nc(C[C@@H]2OC[C@H]3CN(C(=O)c4ccccc4F)CC[C@H]32)n[nH]1.
What is the InChIKey of [(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-fluorophenyl)methanone?
The InChIKey is MXWRBVUGQZDVLU-IOASZLSFSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-11-20-17(22-21-11)8-16-13-6-7-23(9-12(13)10-25-16)18(24)14-4-2-3-5-15(14)19/h2-5,12-13,16H,6-10H2,1H3,(H,20,21,22)/t12-,13-,16+/m1/s1.
What are the key properties of [(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-fluorophenyl)methanone?
[(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-fluorophenyl)methanone has a molecular weight of 344.39 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-fluorophenyl)methanone is sourced from PubChem (CID 97484023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).