4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

C17H14FN3O2S — CID 135658473

IUPAC4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1C(c1ccc(-c3ccccc3F)o1)SCC(=O)N2
InChIInChI=1S/C17H14FN3O2S/c1-9-15-16(24-8-14(22)19-17(15)21-20-9)13-7-6-12(23-13)10-4-2-3-5-11(10)18/h2-7,16H,8H2,1H3,(H2,19,20,21,22)
InChIKeyAONMHROPRIMRRB-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.89
Rot. Bonds2

About 4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 135658473) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID135658473
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1C(c1ccc(-c3ccccc3F)o1)SCC(=O)N2
InChIInChI=1S/C17H14FN3O2S/c1-9-15-16(24-8-14(22)19-17(15)21-20-9)13-7-6-12(23-13)10-4-2-3-5-11(10)18/h2-7,16H,8H2,1H3,(H2,19,20,21,22)
InChIKeyAONMHROPRIMRRB-UHFFFAOYSA-N
XLogP3.89
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 135658473) is 4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is Cc1[nH]nc2c1C(c1ccc(-c3ccccc3F)o1)SCC(=O)N2.
What is the InChIKey of 4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is AONMHROPRIMRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c1-9-15-16(24-8-14(22)19-17(15)21-20-9)13-7-6-12(23-13)10-4-2-3-5-11(10)18/h2-7,16H,8H2,1H3,(H2,19,20,21,22).
What are the key properties of 4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 343.38 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135658473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).