(12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C35H31F4N5O3S — CID 169267960

IUPAC(12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SC[C@@H](N2Cc4ccccc4C2=O)C3)C[C@@H]1C
InChIInChI=1S/C35H31F4N5O3S/c1-4-28(45)44-19(2)14-41(15-20(44)3)32-26-13-27(35(37,38)39)29(21-9-11-23(36)12-10-21)31-30(26)43(34(47)40-32)17-24(18-48-31)42-16-22-7-5-6-8-25(22)33(42)46/h4-13,19-20,24H,1,14-18H2,2-3H3/t19-,20+,24-/m0/s1
InChIKeyIONBOZJSYWYBGX-ROKPMTFOSA-N
MW677.72 g/mol
LogP5.96
Rot. Bonds4

About (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

(12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 169267960) has the molecular formula C35H31F4N5O3S and a molecular weight of 677.72 g/mol. Its IUPAC name is (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

Compound Name(12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
PubChem CID169267960
Molecular FormulaC35H31F4N5O3S
Molecular Weight677.72 g/mol
Exact Mass677.21
IUPAC Name(12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SC[C@@H](N2Cc4ccccc4C2=O)C3)C[C@@H]1C
InChIInChI=1S/C35H31F4N5O3S/c1-4-28(45)44-19(2)14-41(15-20(44)3)32-26-13-27(35(37,38)39)29(21-9-11-23(36)12-10-21)31-30(26)43(34(47)40-32)17-24(18-48-31)42-16-22-7-5-6-8-25(22)33(42)46/h4-13,19-20,24H,1,14-18H2,2-3H3/t19-,20+,24-/m0/s1
InChIKeyIONBOZJSYWYBGX-ROKPMTFOSA-N
XLogP5.96
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.72
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-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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Frequently Asked Questions

What is the IUPAC name of (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The IUPAC name of (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 169267960) is (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-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 (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The canonical SMILES for (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SC[C@@H](N2Cc4ccccc4C2=O)C3)C[C@@H]1C.
What is the InChIKey of (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The InChIKey is IONBOZJSYWYBGX-ROKPMTFOSA-N. The full InChI is InChI=1S/C35H31F4N5O3S/c1-4-28(45)44-19(2)14-41(15-20(44)3)32-26-13-27(35(37,38)39)29(21-9-11-23(36)12-10-21)31-30(26)43(34(47)40-32)17-24(18-48-31)42-16-22-7-5-6-8-25(22)33(42)46/h4-13,19-20,24H,1,14-18H2,2-3H3/t19-,20+,24-/m0/s1.
What are the key properties of (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
(12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 677.72 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(3-oxo-1H-isoindol-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 169267960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).