(8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one

C17H16FN5OS — CID 96557548

IUPAC(8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCc1c([C@H]2SCC(=O)Nc3ncn(-c4ccc(F)cc4)c32)cnn1C
InChIInChI=1S/C17H16FN5OS/c1-10-13(7-20-22(10)2)16-15-17(21-14(24)8-25-16)19-9-23(15)12-5-3-11(18)4-6-12/h3-7,9,16H,8H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyATAKHCSRVKMXBN-MRXNPFEDSA-N
MW357.41 g/mol
LogP2.83
Rot. Bonds2

About (8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one

(8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (PubChem CID 96557548) has the molecular formula C17H16FN5OS and a molecular weight of 357.41 g/mol. Its IUPAC name is (8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.

Molecular Properties

Compound Name(8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
PubChem CID96557548
Molecular FormulaC17H16FN5OS
Molecular Weight357.41 g/mol
Exact Mass357.11
IUPAC Name(8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCc1c([C@H]2SCC(=O)Nc3ncn(-c4ccc(F)cc4)c32)cnn1C
InChIInChI=1S/C17H16FN5OS/c1-10-13(7-20-22(10)2)16-15-17(21-14(24)8-25-16)19-9-23(15)12-5-3-11(18)4-6-12/h3-7,9,16H,8H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyATAKHCSRVKMXBN-MRXNPFEDSA-N
XLogP2.83
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71709469
(5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95389574
(8R)-1-(4-chlorophenyl)-8-(4-hydroxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97265816
(8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 96557265
(8S)-8-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97264570
1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71706438
(8S)-1-(4-chlorophenyl)-8-(trifluoromethyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97264540
(8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97266436
4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
CID 136854217
1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71828451
(8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97266333
(8R)-8-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97266232

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The IUPAC name of (8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (CID 96557548) is (8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.
What is the SMILES notation for (8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The canonical SMILES for (8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is Cc1c([C@H]2SCC(=O)Nc3ncn(-c4ccc(F)cc4)c32)cnn1C.
What is the InChIKey of (8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The InChIKey is ATAKHCSRVKMXBN-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16FN5OS/c1-10-13(7-20-22(10)2)16-15-17(21-14(24)8-25-16)19-9-23(15)12-5-3-11(18)4-6-12/h3-7,9,16H,8H2,1-2H3,(H,21,24)/t16-/m1/s1.
What are the key properties of (8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
(8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one has a molecular weight of 357.41 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is sourced from PubChem (CID 96557548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).