ethyl (1S,4S,5R,9S,10S,13S)-15-(2,4-difluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate

C29H36F2N2O2 — CID 71740676

IUPACethyl (1S,4S,5R,9S,10S,13S)-15-(2,4-difluorophenyl)-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(-c2ccc(F)cc2F)c14
InChIInChI=1S/C29H36F2N2O2/c1-5-35-25(34)28(4)12-6-11-27(3)22(28)10-14-29-17-26(2,13-9-23(27)29)24-19(29)16-32-33(24)21-8-7-18(30)15-20(21)31/h7-8,15-16,22-23H,5-6,9-14,17H2,1-4H3/t22-,23-,26-,27+,28+,29+/m0/s1
InChIKeyUDRHZKZJMLEUSE-TZCXJBIQSA-N
MW482.62 g/mol
LogP6.63
Rot. Bonds3

About ethyl (1S,4S,5R,9S,10S,13S)-15-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 71740676) has the molecular formula C29H36F2N2O2 and a molecular weight of 482.62 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S)-15-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
PubChem CID71740676
Molecular FormulaC29H36F2N2O2
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S)-15-(2,4-difluorophenyl)-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(-c2ccc(F)cc2F)c14
InChIInChI=1S/C29H36F2N2O2/c1-5-35-25(34)28(4)12-6-11-27(3)22(28)10-14-29-17-26(2,13-9-23(27)29)24-19(29)16-32-33(24)21-8-7-18(30)15-20(21)31/h7-8,15-16,22-23H,5-6,9-14,17H2,1-4H3/t22-,23-,26-,27+,28+,29+/m0/s1
InChIKeyUDRHZKZJMLEUSE-TZCXJBIQSA-N
XLogP6.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S)-15-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate (CID 71740676) is ethyl (1S,4S,5R,9S,10S,13S)-15-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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(-c2ccc(F)cc2F)c14.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S)-15-(2,4-difluorophenyl)-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 UDRHZKZJMLEUSE-TZCXJBIQSA-N. The full InChI is InChI=1S/C29H36F2N2O2/c1-5-35-25(34)28(4)12-6-11-27(3)22(28)10-14-29-17-26(2,13-9-23(27)29)24-19(29)16-32-33(24)21-8-7-18(30)15-20(21)31/h7-8,15-16,22-23H,5-6,9-14,17H2,1-4H3/t22-,23-,26-,27+,28+,29+/m0/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S)-15-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 482.62 g/mol, XLogP of 6.63, 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-(2,4-difluorophenyl)-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 71740676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).