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

C21H20FN3O3S — CID 135896592

IUPAC4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCOc1cccc(C2SCC(=O)Nc3n[nH]c(C)c32)c1OCc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3S/c1-12-18-20(29-11-17(26)23-21(18)25-24-12)15-4-3-5-16(27-2)19(15)28-10-13-6-8-14(22)9-7-13/h3-9,20H,10-11H2,1-2H3,(H2,23,24,25,26)
InChIKeyKVQDFPRJVNEDKR-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.22
Rot. Bonds5

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

4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 135896592) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID135896592
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCOc1cccc(C2SCC(=O)Nc3n[nH]c(C)c32)c1OCc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3S/c1-12-18-20(29-11-17(26)23-21(18)25-24-12)15-4-3-5-16(27-2)19(15)28-10-13-6-8-14(22)9-7-13/h3-9,20H,10-11H2,1-2H3,(H2,23,24,25,26)
InChIKeyKVQDFPRJVNEDKR-UHFFFAOYSA-N
XLogP4.22
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136910290
(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871615
(4R)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871598
3-methyl-4-[2-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135634549
(4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871591
(4S)-4-(2,5-dimethoxyphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871605
(4R)-4-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136807749
(4R)-4-(2-ethoxy-3-methoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136903269
(4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136807722
(7R)-2-amino-7-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 42556477
(4S)-4-(3-methoxy-2-propoxyphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136818131
(4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136917250

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 135896592) is 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is COc1cccc(C2SCC(=O)Nc3n[nH]c(C)c32)c1OCc1ccc(F)cc1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is KVQDFPRJVNEDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-12-18-20(29-11-17(26)23-21(18)25-24-12)15-4-3-5-16(27-2)19(15)28-10-13-6-8-14(22)9-7-13/h3-9,20H,10-11H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 413.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135896592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).