(1S,2R,13R,14S,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-one

C26H29FN2OS — CID 162470484

IUPAC(1S,2R,13R,14S,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-one
SMILESC[C@]12CCc3nc(Nc4ccc(F)cc4)sc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H29FN2OS/c1-25-14-12-21-23(31-24(29-21)28-16-5-3-15(27)4-6-16)20(25)8-7-17-18-9-10-22(30)26(18,2)13-11-19(17)25/h3-6,8,17-19H,7,9-14H2,1-2H3,(H,28,29)/t17-,18-,19-,25+,26-/m0/s1
InChIKeyRXXYXIVUIYKXMU-MMUXUBNZSA-N
MW436.60 g/mol
LogP6.78
Rot. Bonds2

About (1S,2R,13R,14S,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-one

(1S,2R,13R,14S,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-one (PubChem CID 162470484) has the molecular formula C26H29FN2OS and a molecular weight of 436.60 g/mol. Its IUPAC name is (1S,2R,13R,14S,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-one.

Molecular Properties

Compound Name(1S,2R,13R,14S,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-one
PubChem CID162470484
Molecular FormulaC26H29FN2OS
Molecular Weight436.60 g/mol
Exact Mass436.20
IUPAC Name(1S,2R,13R,14S,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-one
SMILESC[C@]12CCc3nc(Nc4ccc(F)cc4)sc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H29FN2OS/c1-25-14-12-21-23(31-24(29-21)28-16-5-3-15(27)4-6-16)20(25)8-7-17-18-9-10-22(30)26(18,2)13-11-19(17)25/h3-6,8,17-19H,7,9-14H2,1-2H3,(H,28,29)/t17-,18-,19-,25+,26-/m0/s1
InChIKeyRXXYXIVUIYKXMU-MMUXUBNZSA-N
XLogP6.78
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,13R,14S,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-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,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-one?
The IUPAC name of (1S,2R,13R,14S,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-one (CID 162470484) is (1S,2R,13R,14S,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-one.
What is the SMILES notation for (1S,2R,13R,14S,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-one?
The canonical SMILES for (1S,2R,13R,14S,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-one is C[C@]12CCc3nc(Nc4ccc(F)cc4)sc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (1S,2R,13R,14S,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-one?
The InChIKey is RXXYXIVUIYKXMU-MMUXUBNZSA-N. The full InChI is InChI=1S/C26H29FN2OS/c1-25-14-12-21-23(31-24(29-21)28-16-5-3-15(27)4-6-16)20(25)8-7-17-18-9-10-22(30)26(18,2)13-11-19(17)25/h3-6,8,17-19H,7,9-14H2,1-2H3,(H,28,29)/t17-,18-,19-,25+,26-/m0/s1.
What are the key properties of (1S,2R,13R,14S,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-one?
(1S,2R,13R,14S,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-one has a molecular weight of 436.60 g/mol, XLogP of 6.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,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-one is sourced from PubChem (CID 162470484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).