(2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol

C29H37FN2OS — CID 176729689

IUPAC(2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol
SMILESC[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC=C4c5sc(Nc6ccc(F)cc6)nc5CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H37FN2OS/c1-17(16-33)21-10-11-22-20-8-9-24-26-25(13-15-29(24,3)23(20)12-14-28(21,22)2)32-27(34-26)31-19-6-4-18(30)5-7-19/h4-7,9,17,20-23,33H,8,10-16H2,1-3H3,(H,31,32)/t17-,20+,21-,22+,23+,28-,29-/m1/s1
InChIKeyOIYZRGDCYDMJQD-BPJZVGOOSA-N
MW480.69 g/mol
LogP7.45
Rot. Bonds4

About (2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol

(2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol (PubChem CID 176729689) has the molecular formula C29H37FN2OS and a molecular weight of 480.69 g/mol. Its IUPAC name is (2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol
PubChem CID176729689
Molecular FormulaC29H37FN2OS
Molecular Weight480.69 g/mol
Exact Mass480.26
IUPAC Name(2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol
SMILESC[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC=C4c5sc(Nc6ccc(F)cc6)nc5CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H37FN2OS/c1-17(16-33)21-10-11-22-20-8-9-24-26-25(13-15-29(24,3)23(20)12-14-28(21,22)2)32-27(34-26)31-19-6-4-18(30)5-7-19/h4-7,9,17,20-23,33H,8,10-16H2,1-3H3,(H,31,32)/t17-,20+,21-,22+,23+,28-,29-/m1/s1
InChIKeyOIYZRGDCYDMJQD-BPJZVGOOSA-N
XLogP7.45
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol (CID 176729689) is (2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol is C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC=C4c5sc(Nc6ccc(F)cc6)nc5CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol?
The InChIKey is OIYZRGDCYDMJQD-BPJZVGOOSA-N. The full InChI is InChI=1S/C29H37FN2OS/c1-17(16-33)21-10-11-22-20-8-9-24-26-25(13-15-29(24,3)23(20)12-14-28(21,22)2)32-27(34-26)31-19-6-4-18(30)5-7-19/h4-7,9,17,20-23,33H,8,10-16H2,1-3H3,(H,31,32)/t17-,20+,21-,22+,23+,28-,29-/m1/s1.
What are the key properties of (2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol?
(2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol has a molecular weight of 480.69 g/mol, XLogP of 7.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol is sourced from PubChem (CID 176729689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).