(3R)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one

C23H21FN4O2S — CID 135308915

IUPAC(3R)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCN1C(=O)[C@@H](N2CCc3cn(Cc4cccc(F)c4)nc3C2=O)CSc2ccccc21
InChIInChI=1S/C23H21FN4O2S/c1-26-18-7-2-3-8-20(18)31-14-19(22(26)29)28-10-9-16-13-27(25-21(16)23(28)30)12-15-5-4-6-17(24)11-15/h2-8,11,13,19H,9-10,12,14H2,1H3/t19-/m0/s1
InChIKeyLJOJEDKPQGGQOK-IBGZPJMESA-N
MW436.51 g/mol
LogP3.21
Rot. Bonds3

About (3R)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one

(3R)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 135308915) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is (3R)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID135308915
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name(3R)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCN1C(=O)[C@@H](N2CCc3cn(Cc4cccc(F)c4)nc3C2=O)CSc2ccccc21
InChIInChI=1S/C23H21FN4O2S/c1-26-18-7-2-3-8-20(18)31-14-19(22(26)29)28-10-9-16-13-27(25-21(16)23(28)30)12-15-5-4-6-17(24)11-15/h2-8,11,13,19H,9-10,12,14H2,1H3/t19-/m0/s1
InChIKeyLJOJEDKPQGGQOK-IBGZPJMESA-N
XLogP3.21
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308925
(3S)-5-methyl-3-[2-[(1-methylcyclobutyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308948
(3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308885
6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135369974
(11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-(4-fluoro-3-pyridinyl)-9-methyl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one
CID 176628874
1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid
CID 63278513
1-[(3-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-4-carbaldehyde
CID 63279058
2,3-dihydroindol-1-yl-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]methanone
CID 172904104
5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 20878146
(3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17023597
1-[(3-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-4-amine
CID 83222946
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 22577615

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 135308915) is (3R)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one is CN1C(=O)[C@@H](N2CCc3cn(Cc4cccc(F)c4)nc3C2=O)CSc2ccccc21.
What is the InChIKey of (3R)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is LJOJEDKPQGGQOK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-26-18-7-2-3-8-20(18)31-14-19(22(26)29)28-10-9-16-13-27(25-21(16)23(28)30)12-15-5-4-6-17(24)11-15/h2-8,11,13,19H,9-10,12,14H2,1H3/t19-/m0/s1.
What are the key properties of (3R)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
(3R)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 436.51 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 135308915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).