ethyl (1S,4S,5R,9S,10S,13S)-15-(3-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate

C29H37FN2O2 — CID 71740316

IUPACethyl (1S,4S,5R,9S,10S,13S)-15-(3-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cnn(-c2cccc(F)c2)c14
InChIInChI=1S/C29H37FN2O2/c1-5-34-25(33)28(4)13-7-12-27(3)22(28)11-15-29-18-26(2,14-10-23(27)29)24-21(29)17-31-32(24)20-9-6-8-19(30)16-20/h6,8-9,16-17,22-23H,5,7,10-15,18H2,1-4H3/t22-,23-,26-,27+,28+,29+/m0/s1
InChIKeyTUGIBUXLAOZESO-TZCXJBIQSA-N
MW464.63 g/mol
LogP6.49
Rot. Bonds3

About ethyl (1S,4S,5R,9S,10S,13S)-15-(3-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate

ethyl (1S,4S,5R,9S,10S,13S)-15-(3-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate (PubChem CID 71740316) has the molecular formula C29H37FN2O2 and a molecular weight of 464.63 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S)-15-(3-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,9S,10S,13S)-15-(3-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
PubChem CID71740316
Molecular FormulaC29H37FN2O2
Molecular Weight464.63 g/mol
Exact Mass464.28
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S)-15-(3-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cnn(-c2cccc(F)c2)c14
InChIInChI=1S/C29H37FN2O2/c1-5-34-25(33)28(4)13-7-12-27(3)22(28)11-15-29-18-26(2,14-10-23(27)29)24-21(29)17-31-32(24)20-9-6-8-19(30)16-20/h6,8-9,16-17,22-23H,5,7,10-15,18H2,1-4H3/t22-,23-,26-,27+,28+,29+/m0/s1
InChIKeyTUGIBUXLAOZESO-TZCXJBIQSA-N
XLogP6.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,4S,5R,9S,10S,13S)-15-(3-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S)-15-(3-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,9S,10S,13S)-15-(3-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate (CID 71740316) is ethyl (1S,4S,5R,9S,10S,13S)-15-(3-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,9S,10S,13S)-15-(3-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,9S,10S,13S)-15-(3-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-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)c1cnn(-c2cccc(F)c2)c14.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S)-15-(3-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate?
The InChIKey is TUGIBUXLAOZESO-TZCXJBIQSA-N. The full InChI is InChI=1S/C29H37FN2O2/c1-5-34-25(33)28(4)13-7-12-27(3)22(28)11-15-29-18-26(2,14-10-23(27)29)24-21(29)17-31-32(24)20-9-6-8-19(30)16-20/h6,8-9,16-17,22-23H,5,7,10-15,18H2,1-4H3/t22-,23-,26-,27+,28+,29+/m0/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S)-15-(3-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate?
ethyl (1S,4S,5R,9S,10S,13S)-15-(3-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate has a molecular weight of 464.63 g/mol, XLogP of 6.49, 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)-15-(3-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate is sourced from PubChem (CID 71740316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).