(1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate

C31H18F6N2O — CID 139113527

IUPAC(1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate
SMILESFC(F)(F)c1ccc2nc3c4c(cccc4c2c1)[C@@H]1C[C@H]3c2cccc3c2c1nc1ccc(C(F)(F)F)cc13.O
InChIInChI=1S/C31H16F6N2.H2O/c32-30(33,34)14-7-9-24-20(11-14)16-3-1-5-18-22-13-23(29(38-24)26(16)18)19-6-2-4-17-21-12-15(31(35,36)37)8-10-25(21)39-28(22)27(17)19;/h1-12,22-23H,13H2;1H2/t22-,23-;/m0./s1
InChIKeyFWRMWOBNGMVAGO-SJEIDVEUSA-N
MW548.49 g/mol
LogP8.28
Rot. Bonds

About (1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate

(1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate (PubChem CID 139113527) has the molecular formula C31H18F6N2O and a molecular weight of 548.49 g/mol. Its IUPAC name is (1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate.

Molecular Properties

Compound Name(1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate
PubChem CID139113527
Molecular FormulaC31H18F6N2O
Molecular Weight548.49 g/mol
Exact Mass548.13
IUPAC Name(1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate
SMILESFC(F)(F)c1ccc2nc3c4c(cccc4c2c1)[C@@H]1C[C@H]3c2cccc3c2c1nc1ccc(C(F)(F)F)cc13.O
InChIInChI=1S/C31H16F6N2.H2O/c32-30(33,34)14-7-9-24-20(11-14)16-3-1-5-18-22-13-23(29(38-24)26(16)18)19-6-2-4-17-21-12-15(31(35,36)37)8-10-25(21)39-28(22)27(17)19;/h1-12,22-23H,13H2;1H2/t22-,23-;/m0./s1
InChIKeyFWRMWOBNGMVAGO-SJEIDVEUSA-N
XLogP8.28
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate?
The IUPAC name of (1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate (CID 139113527) is (1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate.
What is the SMILES notation for (1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate?
The canonical SMILES for (1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate is FC(F)(F)c1ccc2nc3c4c(cccc4c2c1)[C@@H]1C[C@H]3c2cccc3c2c1nc1ccc(C(F)(F)F)cc13.O.
What is the InChIKey of (1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate?
The InChIKey is FWRMWOBNGMVAGO-SJEIDVEUSA-N. The full InChI is InChI=1S/C31H16F6N2.H2O/c32-30(33,34)14-7-9-24-20(11-14)16-3-1-5-18-22-13-23(29(38-24)26(16)18)19-6-2-4-17-21-12-15(31(35,36)37)8-10-25(21)39-28(22)27(17)19;/h1-12,22-23H,13H2;1H2/t22-,23-;/m0./s1.
What are the key properties of (1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate?
(1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate has a molecular weight of 548.49 g/mol, XLogP of 8.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate is sourced from PubChem (CID 139113527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).