ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(4-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate

C29H39FN2O2 — CID 71739674

IUPACethyl (1S,4S,5R,9S,10S,13S,18R)-16-(4-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CN(c2ccc(F)cc2)N=C14
InChIInChI=1S/C29H39FN2O2/c1-5-34-25(33)28(4)14-6-13-27(3)22(28)12-16-29-18-26(2,15-11-23(27)29)24-21(29)17-32(31-24)20-9-7-19(30)8-10-20/h7-10,21-23H,5-6,11-18H2,1-4H3/t21-,22+,23+,26+,27-,28-,29-/m1/s1
InChIKeyQSMQPANJKHWKRI-STWQJQAKSA-N
MW466.64 g/mol
LogP6.59
Rot. Bonds3

About ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(4-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate

ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(4-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate (PubChem CID 71739674) has the molecular formula C29H39FN2O2 and a molecular weight of 466.64 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(4-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,9S,10S,13S,18R)-16-(4-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
PubChem CID71739674
Molecular FormulaC29H39FN2O2
Molecular Weight466.64 g/mol
Exact Mass466.30
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S,18R)-16-(4-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CN(c2ccc(F)cc2)N=C14
InChIInChI=1S/C29H39FN2O2/c1-5-34-25(33)28(4)14-6-13-27(3)22(28)12-16-29-18-26(2,15-11-23(27)29)24-21(29)17-32(31-24)20-9-7-19(30)8-10-20/h7-10,21-23H,5-6,11-18H2,1-4H3/t21-,22+,23+,26+,27-,28-,29-/m1/s1
InChIKeyQSMQPANJKHWKRI-STWQJQAKSA-N
XLogP6.59
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.64
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(4-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(4-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(4-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate (CID 71739674) is ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(4-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(4-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(4-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CN(c2ccc(F)cc2)N=C14.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(4-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
The InChIKey is QSMQPANJKHWKRI-STWQJQAKSA-N. The full InChI is InChI=1S/C29H39FN2O2/c1-5-34-25(33)28(4)14-6-13-27(3)22(28)12-16-29-18-26(2,15-11-23(27)29)24-21(29)17-32(31-24)20-9-7-19(30)8-10-20/h7-10,21-23H,5-6,11-18H2,1-4H3/t21-,22+,23+,26+,27-,28-,29-/m1/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(4-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate?
ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(4-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate has a molecular weight of 466.64 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(4-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate is sourced from PubChem (CID 71739674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).