(1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C24H18FN3O3S2 — CID 98151995

IUPAC(1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESO=C1[C@@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@@H]34)[C@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C24H18FN3O3S2/c25-11-3-5-12(6-4-11)28-22(29)17-13-8-14(18(17)23(28)30)19-16(13)15(10-2-1-7-26-9-10)20-21(32-19)27-24(31)33-20/h1-7,9,13-19H,8H2,(H,27,31)/t13-,14+,15+,16+,17+,18+,19-/m0/s1
InChIKeyFLRWDHRYZCZMLF-RBSDREOVSA-N
MW479.56 g/mol
LogP3.65
Rot. Bonds2

About (1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 98151995) has the molecular formula C24H18FN3O3S2 and a molecular weight of 479.56 g/mol. Its IUPAC name is (1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

Compound Name(1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID98151995
Molecular FormulaC24H18FN3O3S2
Molecular Weight479.56 g/mol
Exact Mass479.08
IUPAC Name(1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESO=C1[C@@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@@H]34)[C@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C24H18FN3O3S2/c25-11-3-5-12(6-4-11)28-22(29)17-13-8-14(18(17)23(28)30)19-16(13)15(10-2-1-7-26-9-10)20-21(32-19)27-24(31)33-20/h1-7,9,13-19H,8H2,(H,27,31)/t13-,14+,15+,16+,17+,18+,19-/m0/s1
InChIKeyFLRWDHRYZCZMLF-RBSDREOVSA-N
XLogP3.65
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione with MolForge

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Related Compounds

(1R,2S,9R,10R,11S,12S,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124769088
(1R,11S)-14-(4-bromophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849266
(1R,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124760100
(1R,2S,9S,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124760097
(1R,2S,9R,10R,11S,12S,16S)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124723253
(9S)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 103596833
(1S,2R,9R,10S,11R,12S,16R)-9-pyridin-3-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98152001
(1R,2S,9R,10S,11R,12S,16R)-14-(4-fluorophenyl)-9-(4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 99729421
(1R,2R,9S,10R,11R,12R,16S)-9-(4-chlorophenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98151908
(1R,2S,9S,10R,11R,12R,16S)-14-(4-chlorophenyl)-9-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98151914
(1R,11S)-9-(4-fluorophenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849222
(1R,11S)-9,14-diphenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849568

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The IUPAC name of (1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 98151995) is (1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.
What is the SMILES notation for (1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The canonical SMILES for (1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@@H]34)[C@H]2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The InChIKey is FLRWDHRYZCZMLF-RBSDREOVSA-N. The full InChI is InChI=1S/C24H18FN3O3S2/c25-11-3-5-12(6-4-11)28-22(29)17-13-8-14(18(17)23(28)30)19-16(13)15(10-2-1-7-26-9-10)20-21(32-19)27-24(31)33-20/h1-7,9,13-19H,8H2,(H,27,31)/t13-,14+,15+,16+,17+,18+,19-/m0/s1.
What are the key properties of (1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
(1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 479.56 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 98151995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).