17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol

C27H27F3N2O — CID 89115132

IUPAC17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol
SMILESCC1(C)CC(C)(C)CC2(C1)c1ccccc1-c1c2cc(O)c2cc3c(cc12)N(F)C(F)(F)N3
InChIInChI=1S/C27H27F3N2O/c1-24(2)12-25(3,4)14-26(13-24)18-8-6-5-7-15(18)23-17-10-21-20(31-27(28,29)32(21)30)9-16(17)22(33)11-19(23)26/h5-11,31,33H,12-14H2,1-4H3
InChIKeyOEYLQWWRNGMWMY-UHFFFAOYSA-N
MW452.52 g/mol
LogP7.71
Rot. Bonds

About 17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol

17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol (PubChem CID 89115132) has the molecular formula C27H27F3N2O and a molecular weight of 452.52 g/mol. Its IUPAC name is 17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol.

Molecular Properties

Compound Name17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol
PubChem CID89115132
Molecular FormulaC27H27F3N2O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC Name17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol
SMILESCC1(C)CC(C)(C)CC2(C1)c1ccccc1-c1c2cc(O)c2cc3c(cc12)N(F)C(F)(F)N3
InChIInChI=1S/C27H27F3N2O/c1-24(2)12-25(3,4)14-26(13-24)18-8-6-5-7-15(18)23-17-10-21-20(31-27(28,29)32(21)30)9-16(17)22(33)11-19(23)26/h5-11,31,33H,12-14H2,1-4H3
InChIKeyOEYLQWWRNGMWMY-UHFFFAOYSA-N
XLogP7.71
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol?
The IUPAC name of 17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol (CID 89115132) is 17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol.
What is the SMILES notation for 17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol?
The canonical SMILES for 17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol is CC1(C)CC(C)(C)CC2(C1)c1ccccc1-c1c2cc(O)c2cc3c(cc12)N(F)C(F)(F)N3.
What is the InChIKey of 17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol?
The InChIKey is OEYLQWWRNGMWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O/c1-24(2)12-25(3,4)14-26(13-24)18-8-6-5-7-15(18)23-17-10-21-20(31-27(28,29)32(21)30)9-16(17)22(33)11-19(23)26/h5-11,31,33H,12-14H2,1-4H3.
What are the key properties of 17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol?
17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol has a molecular weight of 452.52 g/mol, XLogP of 7.71, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17,18-trifluoro-1',1',5',5'-tetramethylspiro[16,18-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,3'-cyclohexane]-12-ol is sourced from PubChem (CID 89115132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).