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

C25H19FN2O4S2 — CID 98176334

IUPAC(1R,2R,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-(2-hydroxyphenyl)-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](c5ccccc5O)[C@@H]34)[C@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C25H19FN2O4S2/c26-10-5-7-11(8-6-10)28-23(30)18-13-9-14(19(18)24(28)31)20-17(13)16(12-3-1-2-4-15(12)29)21-22(33-20)27-25(32)34-21/h1-8,13-14,16-20,29H,9H2,(H,27,32)/t13-,14+,16+,17+,18+,19+,20+/m0/s1
InChIKeyBBNFSWHWBFQHPY-AFWONKAMSA-N
MW494.57 g/mol
LogP3.96
Rot. Bonds2

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

(1R,2R,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-(2-hydroxyphenyl)-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 98176334) has the molecular formula C25H19FN2O4S2 and a molecular weight of 494.57 g/mol. Its IUPAC name is (1R,2R,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-(2-hydroxyphenyl)-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,2R,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-(2-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID98176334
Molecular FormulaC25H19FN2O4S2
Molecular Weight494.57 g/mol
Exact Mass494.08
IUPAC Name(1R,2R,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-(2-hydroxyphenyl)-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](c5ccccc5O)[C@@H]34)[C@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C25H19FN2O4S2/c26-10-5-7-11(8-6-10)28-23(30)18-13-9-14(19(18)24(28)31)20-17(13)16(12-3-1-2-4-15(12)29)21-22(33-20)27-25(32)34-21/h1-8,13-14,16-20,29H,9H2,(H,27,32)/t13-,14+,16+,17+,18+,19+,20+/m0/s1
InChIKeyBBNFSWHWBFQHPY-AFWONKAMSA-N
XLogP3.96
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.96
H-Bond Donors ≤ 52
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,2R,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-(2-hydroxyphenyl)-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

14-(4-fluorophenyl)-9-(2-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 16558009
(1R,2R,9R,10S,11S,12S,16R)-9-(2-hydroxyphenyl)-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250831
(1R,2R,9S,10R,11S,12S,16S)-9-(2-hydroxyphenyl)-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 124734371
(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
(10S)-9-(2-methylphenyl)-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 43842138
(1R,2S,9S,10S,11S,12S,16S)-9-(2-methylphenyl)-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 124712004
(1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-thiophen-2-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 98156836
(1S,2R,9S,10S,11S,12S,16R)-9-(2-methoxyphenyl)-14-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 124832604
(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,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[2-[(2-methylphenyl)methoxy]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 19251063

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-(2-hydroxyphenyl)-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,2R,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-(2-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 98176334) is (1R,2R,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-(2-hydroxyphenyl)-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,2R,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-(2-hydroxyphenyl)-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,2R,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-(2-hydroxyphenyl)-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](c5ccccc5O)[C@@H]34)[C@H]2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (1R,2R,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-(2-hydroxyphenyl)-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 BBNFSWHWBFQHPY-AFWONKAMSA-N. The full InChI is InChI=1S/C25H19FN2O4S2/c26-10-5-7-11(8-6-10)28-23(30)18-13-9-14(19(18)24(28)31)20-17(13)16(12-3-1-2-4-15(12)29)21-22(33-20)27-25(32)34-21/h1-8,13-14,16-20,29H,9H2,(H,27,32)/t13-,14+,16+,17+,18+,19+,20+/m0/s1.
What are the key properties of (1R,2R,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-(2-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
(1R,2R,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-(2-hydroxyphenyl)-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 494.57 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-(2-hydroxyphenyl)-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 98176334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).