4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C33H31ClN4O4S — CID 42813773

IUPAC4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC1CCN(C(=O)CN2C(=O)CSC(c3ccc4c(c3)OCO4)c3c(-c4ccccc4)nn(-c4ccccc4Cl)c32)CC1
InChIInChI=1S/C33H31ClN4O4S/c1-21-13-15-36(16-14-21)28(39)18-37-29(40)19-43-32(23-11-12-26-27(17-23)42-20-41-26)30-31(22-7-3-2-4-8-22)35-38(33(30)37)25-10-6-5-9-24(25)34/h2-12,17,21,32H,13-16,18-20H2,1H3
InChIKeyLUXLABUDNDIPBQ-UHFFFAOYSA-N
MW615.16 g/mol
LogP6.35
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 42813773) has the molecular formula C33H31ClN4O4S and a molecular weight of 615.16 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID42813773
Molecular FormulaC33H31ClN4O4S
Molecular Weight615.16 g/mol
Exact Mass614.18
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC1CCN(C(=O)CN2C(=O)CSC(c3ccc4c(c3)OCO4)c3c(-c4ccccc4)nn(-c4ccccc4Cl)c32)CC1
InChIInChI=1S/C33H31ClN4O4S/c1-21-13-15-36(16-14-21)28(39)18-37-29(40)19-43-32(23-11-12-26-27(17-23)42-20-41-26)30-31(22-7-3-2-4-8-22)35-38(33(30)37)25-10-6-5-9-24(25)34/h2-12,17,21,32H,13-16,18-20H2,1H3
InChIKeyLUXLABUDNDIPBQ-UHFFFAOYSA-N
XLogP6.35
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.16
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-chlorophenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83273183
(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98424841
(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98426703
2-[(4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide
CID 98439987
(4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98342356
1-(2-chlorophenyl)-4-(3-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42813796
2-[4-(1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-phenylacetamide
CID 42813816
2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide
CID 42798996
(4R)-1-(2-methylphenyl)-4-(3-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98424815
4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 46136886
(4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98424678
2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 99683493

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 42813773) is 4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is CC1CCN(C(=O)CN2C(=O)CSC(c3ccc4c(c3)OCO4)c3c(-c4ccccc4)nn(-c4ccccc4Cl)c32)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is LUXLABUDNDIPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN4O4S/c1-21-13-15-36(16-14-21)28(39)18-37-29(40)19-43-32(23-11-12-26-27(17-23)42-20-41-26)30-31(22-7-3-2-4-8-22)35-38(33(30)37)25-10-6-5-9-24(25)34/h2-12,17,21,32H,13-16,18-20H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 615.16 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 42813773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).