(1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene

C22H26FNO — CID 10472378

IUPAC(1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene
SMILESC#C[C@@]1(F)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H26FNO/c1-4-22(23)10-8-18-16-6-5-15-11-19-14(13-24-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22-/m1/s1
InChIKeySUICAAAINYVFMD-WNHSNXHDSA-N
MW339.45 g/mol
LogP5.20
Rot. Bonds

About (1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene

(1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene (PubChem CID 10472378) has the molecular formula C22H26FNO and a molecular weight of 339.45 g/mol. Its IUPAC name is (1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene.

Molecular Properties

Compound Name(1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene
PubChem CID10472378
Molecular FormulaC22H26FNO
Molecular Weight339.45 g/mol
Exact Mass339.20
IUPAC Name(1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene
SMILESC#C[C@@]1(F)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H26FNO/c1-4-22(23)10-8-18-16-6-5-15-11-19-14(13-24-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22-/m1/s1
InChIKeySUICAAAINYVFMD-WNHSNXHDSA-N
XLogP5.20
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene with MolForge

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Related Compounds

(1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene
CID 147575812
sodium;(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;hydride
CID 175537059
(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 71506839
(1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol
CID 132917386
4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole
CID 122635527
(2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
CID 88581768
(1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile
CID 143681011
(9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89336606
(3S,8S,9R,10R,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868891
azane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate
CID 160880037
2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;hexadecanedioic acid
CID 173311016
(3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol
CID 90207051

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene?
The IUPAC name of (1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene (CID 10472378) is (1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene.
What is the SMILES notation for (1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene?
The canonical SMILES for (1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene is C#C[C@@]1(F)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene?
The InChIKey is SUICAAAINYVFMD-WNHSNXHDSA-N. The full InChI is InChI=1S/C22H26FNO/c1-4-22(23)10-8-18-16-6-5-15-11-19-14(13-24-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22-/m1/s1.
What are the key properties of (1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene?
(1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene has a molecular weight of 339.45 g/mol, XLogP of 5.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene is sourced from PubChem (CID 10472378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).