(12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C24H25ClFN3O2S — CID 165098256

IUPAC(12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESCO[C@H]1CSc2c(-c3ccc(F)cc3)c(Cl)cc3c(N4CCCC[C@@H]4C)nc(=O)n(c23)C1
InChIInChI=1S/C24H25ClFN3O2S/c1-14-5-3-4-10-28(14)23-18-11-19(25)20(15-6-8-16(26)9-7-15)22-21(18)29(24(30)27-23)12-17(31-2)13-32-22/h6-9,11,14,17H,3-5,10,12-13H2,1-2H3/t14-,17+/m0/s1
InChIKeyXWOZRHSXNLZETB-WMLDXEAASA-N
MW474.00 g/mol
LogP5.36
Rot. Bonds3

About (12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

(12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 165098256) has the molecular formula C24H25ClFN3O2S and a molecular weight of 474.00 g/mol. Its IUPAC name is (12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

Compound Name(12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
PubChem CID165098256
Molecular FormulaC24H25ClFN3O2S
Molecular Weight474.00 g/mol
Exact Mass473.13
IUPAC Name(12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESCO[C@H]1CSc2c(-c3ccc(F)cc3)c(Cl)cc3c(N4CCCC[C@@H]4C)nc(=O)n(c23)C1
InChIInChI=1S/C24H25ClFN3O2S/c1-14-5-3-4-10-28(14)23-18-11-19(25)20(15-6-8-16(26)9-7-15)22-21(18)29(24(30)27-23)12-17(31-2)13-32-22/h6-9,11,14,17H,3-5,10,12-13H2,1-2H3/t14-,17+/m0/s1
InChIKeyXWOZRHSXNLZETB-WMLDXEAASA-N
XLogP5.36
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one with MolForge

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Related Compounds

(12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
CID 165029329
(12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520474
(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156797397
7-chloro-8-(4-fluorophenyl)-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 175797310
tert-butyl (3S)-4-[(12S)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 156520994
(12R)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520184
(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520547
tert-butyl (3S)-4-[(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164542002
12-amino-7-chloro-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156519863
(12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520922
(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156521323
8-(2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 169267951

Frequently Asked Questions

What is the IUPAC name of (12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The IUPAC name of (12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 165098256) is (12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.
What is the SMILES notation for (12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The canonical SMILES for (12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is CO[C@H]1CSc2c(-c3ccc(F)cc3)c(Cl)cc3c(N4CCCC[C@@H]4C)nc(=O)n(c23)C1.
What is the InChIKey of (12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The InChIKey is XWOZRHSXNLZETB-WMLDXEAASA-N. The full InChI is InChI=1S/C24H25ClFN3O2S/c1-14-5-3-4-10-28(14)23-18-11-19(25)20(15-6-8-16(26)9-7-15)22-21(18)29(24(30)27-23)12-17(31-2)13-32-22/h6-9,11,14,17H,3-5,10,12-13H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of (12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
(12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 474.00 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-7-chloro-8-(4-fluorophenyl)-12-methoxy-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 165098256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).