(4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine

C20H21ClN4S — CID 136640071

IUPAC(4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
SMILESCc1cc(Cl)ccc1[C@H]1SC[C@H](C)Nc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/C20H21ClN4S/c1-12-10-14(21)7-8-15(12)19-17-18(16-6-4-5-9-22-16)24-25(3)20(17)23-13(2)11-26-19/h4-10,13,19,23H,11H2,1-3H3/t13-,19+/m0/s1
InChIKeyDAVWSAPQXSFPQJ-ORAYPTAESA-N
MW384.94 g/mol
LogP5.08
Rot. Bonds2

About (4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine

(4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (PubChem CID 136640071) has the molecular formula C20H21ClN4S and a molecular weight of 384.94 g/mol. Its IUPAC name is (4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.

Molecular Properties

Compound Name(4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
PubChem CID136640071
Molecular FormulaC20H21ClN4S
Molecular Weight384.94 g/mol
Exact Mass384.12
IUPAC Name(4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
SMILESCc1cc(Cl)ccc1[C@H]1SC[C@H](C)Nc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/C20H21ClN4S/c1-12-10-14(21)7-8-15(12)19-17-18(16-6-4-5-9-22-16)24-25(3)20(17)23-13(2)11-26-19/h4-10,13,19,23H,11H2,1-3H3/t13-,19+/m0/s1
InChIKeyDAVWSAPQXSFPQJ-ORAYPTAESA-N
XLogP5.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.94
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(4S,7S)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]propan-1-ol
CID 136639929
4-(4-bromo-2-methylphenyl)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136640141
(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile
CID 136634684
4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136640031
3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol
CID 136640025
4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine
CID 136639951
4-[(4R,7S)-1,7-dimethyl-3-pyrimidin-4-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide
CID 136640132
1-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136639923
[4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane
CID 136640201
4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136640010
4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol
CID 136640169
2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole
CID 136640184

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The IUPAC name of (4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (CID 136640071) is (4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.
What is the SMILES notation for (4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The canonical SMILES for (4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is Cc1cc(Cl)ccc1[C@H]1SC[C@H](C)Nc2c1c(-c1ccccn1)nn2C.
What is the InChIKey of (4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The InChIKey is DAVWSAPQXSFPQJ-ORAYPTAESA-N. The full InChI is InChI=1S/C20H21ClN4S/c1-12-10-14(21)7-8-15(12)19-17-18(16-6-4-5-9-22-16)24-25(3)20(17)23-13(2)11-26-19/h4-10,13,19,23H,11H2,1-3H3/t13-,19+/m0/s1.
What are the key properties of (4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
(4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine has a molecular weight of 384.94 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is sourced from PubChem (CID 136640071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).