ethyl (1S,4S,5R,9S,10S,13S)-15-(2-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 71740315

About ethyl (1S,4S,5R,9S,10S,13S)-15-(2-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-(2-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 71740315) 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-(2-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 Name: ethyl (1S,4S,5R,9S,10S,13S)-15-(2-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: 71740315
• Molecular Formula: C29H37FN2O2
• Molecular Weight: 464.63 g/mol
• Exact Mass: 464.28
• IUPAC Name: ethyl (1S,4S,5R,9S,10S,13S)-15-(2-fluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
• SMILES: CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cnn(-c2ccccc2F)c14
• InChI: InChI=1S/C29H37FN2O2/c1-5-34-25(33)28(4)14-8-13-27(3)22(28)12-16-29-18-26(2,15-11-23(27)29)24-19(29)17-31-32(24)21-10-7-6-9-20(21)30/h6-7,9-10,17,22-23H,5,8,11-16,18H2,1-4H3/t22-,23-,26-,27+,28+,29+/m0/s1
• InChIKey: NKYPGKWPWYEWCO-TZCXJBIQSA-N
• XLogP: 6.49
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.63
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S)-15-(2-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-(2-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 71740315) is ethyl (1S,4S,5R,9S,10S,13S)-15-(2-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-(2-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-(2-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(-c2ccccc2F)c14.

What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S)-15-(2-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 NKYPGKWPWYEWCO-TZCXJBIQSA-N. The full InChI is InChI=1S/C29H37FN2O2/c1-5-34-25(33)28(4)14-8-13-27(3)22(28)12-16-29-18-26(2,15-11-23(27)29)24-19(29)17-31-32(24)21-10-7-6-9-20(21)30/h6-7,9-10,17,22-23H,5,8,11-16,18H2,1-4H3/t22-,23-,26-,27+,28+,29+/m0/s1.

What are the key properties of ethyl (1S,4S,5R,9S,10S,13S)-15-(2-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-(2-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-(2-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 71740315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).