(1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol

C28H31FN2OS — CID 169426066

IUPAC(1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(Nc6cccc(F)c6)nc5CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H31FN2OS/c1-4-28(32)15-11-21-19-8-9-22-24-23(12-13-26(22,2)20(19)10-14-27(21,28)3)31-25(33-24)30-18-7-5-6-17(29)16-18/h1,5-7,9,16,19-21,32H,8,10-15H2,2-3H3,(H,30,31)/t19-,20+,21+,26-,27+,28+/m1/s1
InChIKeyMVJIBRLUNHDHDL-KFYXJCSSSA-N
MW462.63 g/mol
LogP6.57
Rot. Bonds2

About (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol

(1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol (PubChem CID 169426066) has the molecular formula C28H31FN2OS and a molecular weight of 462.63 g/mol. Its IUPAC name is (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol.

Molecular Properties

Compound Name(1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
PubChem CID169426066
Molecular FormulaC28H31FN2OS
Molecular Weight462.63 g/mol
Exact Mass462.21
IUPAC Name(1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(Nc6cccc(F)c6)nc5CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H31FN2OS/c1-4-28(32)15-11-21-19-8-9-22-24-23(12-13-26(22,2)20(19)10-14-27(21,28)3)31-25(33-24)30-18-7-5-6-17(29)16-18/h1,5-7,9,16,19-21,32H,8,10-15H2,2-3H3,(H,30,31)/t19-,20+,21+,26-,27+,28+/m1/s1
InChIKeyMVJIBRLUNHDHDL-KFYXJCSSSA-N
XLogP6.57
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol with MolForge

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Related Compounds

Androst-4-ene-3-beta,17-alpha-diol, 17-beta-(2-anilino-4-thiazolyl)-
CID 57152
(1S,2R,13R,14S,18S)-7-(2-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 162624222
(1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
CID 166593608
(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
(1S,2R,13S,14S,17R,18R)-N-(2-fluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 162395197
(1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 162395880
(1S,2R,13S,14S,17R,18R)-N-(3,5-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 162396062
(1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 163196739
(1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluorophenyl)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
CID 168677943
(1S,2R,5'R,13S,14S,16S,18R,20R,21S)-N-(2-fluorophenyl)-2,5',19,21-tetramethylspiro[17-oxa-8-thia-6-azahexacyclo[11.10.0.02,10.05,9.014,21.016,20]tricosa-5(9),6,10-triene-18,2'-oxane]-7-amine
CID 172419573
(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
CID 172429118
(1S,2R,5'R,13S,14S,16S,18R,19S,20R,21S)-N-(4-fluorophenyl)-2,5',19,21-tetramethylspiro[17-oxa-8-thia-6-azahexacyclo[11.10.0.02,10.05,9.014,21.016,20]tricosa-5(9),6,10-triene-18,2'-oxane]-7-amine
CID 176513712

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol?
The IUPAC name of (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol (CID 169426066) is (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol.
What is the SMILES notation for (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol?
The canonical SMILES for (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol is C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(Nc6cccc(F)c6)nc5CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol?
The InChIKey is MVJIBRLUNHDHDL-KFYXJCSSSA-N. The full InChI is InChI=1S/C28H31FN2OS/c1-4-28(32)15-11-21-19-8-9-22-24-23(12-13-26(22,2)20(19)10-14-27(21,28)3)31-25(33-24)30-18-7-5-6-17(29)16-18/h1,5-7,9,16,19-21,32H,8,10-15H2,2-3H3,(H,30,31)/t19-,20+,21+,26-,27+,28+/m1/s1.
What are the key properties of (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol?
(1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol has a molecular weight of 462.63 g/mol, XLogP of 6.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol is sourced from PubChem (CID 169426066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).