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

C20H18FN3O2S — CID 135594840

IUPAC4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1C(c1ccc(OCc3ccccc3F)cc1)SCC(=O)N2
InChIInChI=1S/C20H18FN3O2S/c1-12-18-19(27-11-17(25)22-20(18)24-23-12)13-6-8-15(9-7-13)26-10-14-4-2-3-5-16(14)21/h2-9,19H,10-11H2,1H3,(H2,22,23,24,25)
InChIKeyITVYQBYYHVORIX-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.21
Rot. Bonds4

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

4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 135594840) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID135594840
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1C(c1ccc(OCc3ccccc3F)cc1)SCC(=O)N2
InChIInChI=1S/C20H18FN3O2S/c1-12-18-19(27-11-17(25)22-20(18)24-23-12)13-6-8-15(9-7-13)26-10-14-4-2-3-5-16(14)21/h2-9,19H,10-11H2,1H3,(H2,22,23,24,25)
InChIKeyITVYQBYYHVORIX-UHFFFAOYSA-N
XLogP4.21
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one 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

1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(4-methoxyphenyl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 3292758
1-(2,2-Dimethyl-tetrahydro-pyran-4-yl)-4-(4-isopropoxy-phenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e] [1,4]thiazepin-7-one
CID 3830462
(4R,6S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701727
4-(4-Methoxy-phenyl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 3778183
(4R,6S)-3,6-dimethyl-1-(2-methylphenyl)-4-(4-phenoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136226156
1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 3781011
4-(3-Methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135546835
(4R,6S)-3,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701701
(4R,6S)-3,6-dimethyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701705
(4R,6S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701715
(4R,6S)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701719
(4R,6S)-4-[4-(2-methoxyphenoxy)phenyl]-3,6-dimethyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136206345

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 135594840) is 4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is Cc1[nH]nc2c1C(c1ccc(OCc3ccccc3F)cc1)SCC(=O)N2.
What is the InChIKey of 4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is ITVYQBYYHVORIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-12-18-19(27-11-17(25)22-20(18)24-23-12)13-6-8-15(9-7-13)26-10-14-4-2-3-5-16(14)21/h2-9,19H,10-11H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 383.45 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135594840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).