(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

C34H43FN2O2S — CID 176513712

IUPAC(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
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5c6sc(Nc7ccc(F)cc7)nc6CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C34H43FN2O2S/c1-19-11-16-34(38-18-19)20(2)29-28(39-34)17-26-23-9-10-25-30-27(13-15-32(25,3)24(23)12-14-33(26,29)4)37-31(40-30)36-22-7-5-21(35)6-8-22/h5-8,10,19-20,23-24,26,28-29H,9,11-18H2,1-4H3,(H,36,37)/t19-,20+,23-,24+,26+,28+,29+,32-,33+,34-/m1/s1
InChIKeyVNJFEDXUCVYDIU-AAWSFGJXSA-N
MW562.80 g/mol
LogP8.61
Rot. Bonds2

About (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

(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 (PubChem CID 176513712) has the molecular formula C34H43FN2O2S and a molecular weight of 562.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176513712
Molecular FormulaC34H43FN2O2S
Molecular Weight562.80 g/mol
Exact Mass562.30
IUPAC Name(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
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5c6sc(Nc7ccc(F)cc7)nc6CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C34H43FN2O2S/c1-19-11-16-34(38-18-19)20(2)29-28(39-34)17-26-23-9-10-25-30-27(13-15-32(25,3)24(23)12-14-33(26,29)4)37-31(40-30)36-22-7-5-21(35)6-8-22/h5-8,10,19-20,23-24,26,28-29H,9,11-18H2,1-4H3,(H,36,37)/t19-,20+,23-,24+,26+,28+,29+,32-,33+,34-/m1/s1
InChIKeyVNJFEDXUCVYDIU-AAWSFGJXSA-N
XLogP8.61
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5c6sc(Nc7ccc(F)cc7)nc6CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (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?
The InChIKey is VNJFEDXUCVYDIU-AAWSFGJXSA-N. The full InChI is InChI=1S/C34H43FN2O2S/c1-19-11-16-34(38-18-19)20(2)29-28(39-34)17-26-23-9-10-25-30-27(13-15-32(25,3)24(23)12-14-33(26,29)4)37-31(40-30)36-22-7-5-21(35)6-8-22/h5-8,10,19-20,23-24,26,28-29H,9,11-18H2,1-4H3,(H,36,37)/t19-,20+,23-,24+,26+,28+,29+,32-,33+,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 562.80 g/mol, XLogP of 8.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176513712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).