(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

C34H47FN2S — CID 162395197

IUPAC(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4c5sc(Nc6ccccc6F)nc5CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H47FN2S/c1-21(2)9-8-10-22(3)24-15-16-25-23-13-14-27-31-30(18-20-34(27,5)26(23)17-19-33(24,25)4)37-32(38-31)36-29-12-7-6-11-28(29)35/h6-7,11-12,14,21-26H,8-10,13,15-20H2,1-5H3,(H,36,37)/t22-,23+,24-,25+,26+,33-,34-/m1/s1
InChIKeyCMGGWTIGHQTEDI-YBHWBILDSA-N
MW534.83 g/mol
LogP10.29
Rot. Bonds7

About (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

(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 (PubChem CID 162395197) has the molecular formula C34H47FN2S and a molecular weight of 534.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162395197
Molecular FormulaC34H47FN2S
Molecular Weight534.83 g/mol
Exact Mass534.34
IUPAC Name(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4c5sc(Nc6ccccc6F)nc5CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H47FN2S/c1-21(2)9-8-10-22(3)24-15-16-25-23-13-14-27-31-30(18-20-34(27,5)26(23)17-19-33(24,25)4)37-32(38-31)36-29-12-7-6-11-28(29)35/h6-7,11-12,14,21-26H,8-10,13,15-20H2,1-5H3,(H,36,37)/t22-,23+,24-,25+,26+,33-,34-/m1/s1
InChIKeyCMGGWTIGHQTEDI-YBHWBILDSA-N
XLogP10.29
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.83
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4c5sc(Nc6ccccc6F)nc5CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is CMGGWTIGHQTEDI-YBHWBILDSA-N. The full InChI is InChI=1S/C34H47FN2S/c1-21(2)9-8-10-22(3)24-15-16-25-23-13-14-27-31-30(18-20-34(27,5)26(23)17-19-33(24,25)4)37-32(38-31)36-29-12-7-6-11-28(29)35/h6-7,11-12,14,21-26H,8-10,13,15-20H2,1-5H3,(H,36,37)/t22-,23+,24-,25+,26+,33-,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 534.83 g/mol, XLogP of 10.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162395197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).