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

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

(1S,2R,10R,11S,12R,16S)-14-(4-fluorophenyl)-9,9-dimethyl-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 98185922) has the molecular formula C21H19FN2O3S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is (1S,2R,10R,11S,12R,16S)-14-(4-fluorophenyl)-9,9-dimethyl-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	(1S,2R,10R,11S,12R,16S)-14-(4-fluorophenyl)-9,9-dimethyl-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	98185922
Molecular Formula	C21H19FN2O3S2
Molecular Weight	430.53 g/mol
Exact Mass	430.08
IUPAC Name	(1S,2R,10R,11S,12R,16S)-14-(4-fluorophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILES	CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@H]34)[C@@H]21
InChI	InChI=1S/C21H19FN2O3S2/c1-21(2)14-10-7-11(15(14)28-17-16(21)29-20(27)23-17)13-12(10)18(25)24(19(13)26)9-5-3-8(22)4-6-9/h3-6,10-15H,7H2,1-2H3,(H,23,27)/t10-,11-,12+,13+,14-,15+/m0/s1
InChIKey	AKMVJLNEUPAJMZ-JRULLXGZSA-N
XLogP	3.40
TPSA	70.24 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	1
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11S,12R,16S)-14-(4-fluorophenyl)-9,9-dimethyl-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 (1S,2R,10R,11S,12R,16S)-14-(4-fluorophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 98185922) is (1S,2R,10R,11S,12R,16S)-14-(4-fluorophenyl)-9,9-dimethyl-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 (1S,2R,10R,11S,12R,16S)-14-(4-fluorophenyl)-9,9-dimethyl-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 (1S,2R,10R,11S,12R,16S)-14-(4-fluorophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@H]34)[C@@H]21.

What is the InChIKey of (1S,2R,10R,11S,12R,16S)-14-(4-fluorophenyl)-9,9-dimethyl-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 AKMVJLNEUPAJMZ-JRULLXGZSA-N. The full InChI is InChI=1S/C21H19FN2O3S2/c1-21(2)14-10-7-11(15(14)28-17-16(21)29-20(27)23-17)13-12(10)18(25)24(19(13)26)9-5-3-8(22)4-6-9/h3-6,10-15H,7H2,1-2H3,(H,23,27)/t10-,11-,12+,13+,14-,15+/m0/s1.

What are the key properties of (1S,2R,10R,11S,12R,16S)-14-(4-fluorophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1S,2R,10R,11S,12R,16S)-14-(4-fluorophenyl)-9,9-dimethyl-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 430.53 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,10R,11S,12R,16S)-14-(4-fluorophenyl)-9,9-dimethyl-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 98185922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).