1-[4-hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone

C32H21F5N4O2 — CID 136776336

IUPAC1-[4-hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone
SMILESCC(=O)C1=CC2=N/C1=C\C1=N/C(=C(/c3c(F)c(F)c(F)c(F)c3F)C3=CC4=C(O)C/C(=C5\CC(C)(C)/C(=C/2)N5)C4=N3)C=C1
InChIInChI=1S/C32H21F5N4O2/c1-12(42)15-6-14-8-23-32(2,3)11-21(40-23)16-10-22(43)17-9-20(41-31(16)17)24(18-5-4-13(38-18)7-19(15)39-14)25-26(33)28(35)30(37)29(36)27(25)34/h4-9,40,43H,10-11H2,1-3H3/b19-7-,21-16-,23-8-,24-18+
InChIKeyOJYRJTHPWHNDML-YJHYOQCSSA-N
MW588.54 g/mol
LogP6.68
Rot. Bonds2

About 1-[4-hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone

1-[4-hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone (PubChem CID 136776336) has the molecular formula C32H21F5N4O2 and a molecular weight of 588.54 g/mol. Its IUPAC name is 1-[4-hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone
PubChem CID136776336
Molecular FormulaC32H21F5N4O2
Molecular Weight588.54 g/mol
Exact Mass588.16
IUPAC Name1-[4-hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone
SMILESCC(=O)C1=CC2=N/C1=C\C1=N/C(=C(/c3c(F)c(F)c(F)c(F)c3F)C3=CC4=C(O)C/C(=C5\CC(C)(C)/C(=C/2)N5)C4=N3)C=C1
InChIInChI=1S/C32H21F5N4O2/c1-12(42)15-6-14-8-23-32(2,3)11-21(40-23)16-10-22(43)17-9-20(41-31(16)17)24(18-5-4-13(38-18)7-19(15)39-14)25-26(33)28(35)30(37)29(36)27(25)34/h4-9,40,43H,10-11H2,1-3H3/b19-7-,21-16-,23-8-,24-18+
InChIKeyOJYRJTHPWHNDML-YJHYOQCSSA-N
XLogP6.68
TPSA86.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[4-hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone with MolForge

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Related Compounds

1-[4-Hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone
CID 135879781
1-[4-Hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone
CID 136776334
1-(4-Hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone
CID 136776335
1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-phenyl-8,22-dihydroporphyrin-2-yl]ethanone
CID 177411650

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone?
The IUPAC name of 1-[4-hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone (CID 136776336) is 1-[4-hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone?
The canonical SMILES for 1-[4-hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone is CC(=O)C1=CC2=N/C1=C\C1=N/C(=C(/c3c(F)c(F)c(F)c(F)c3F)C3=CC4=C(O)C/C(=C5\CC(C)(C)/C(=C/2)N5)C4=N3)C=C1.
What is the InChIKey of 1-[4-hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone?
The InChIKey is OJYRJTHPWHNDML-YJHYOQCSSA-N. The full InChI is InChI=1S/C32H21F5N4O2/c1-12(42)15-6-14-8-23-32(2,3)11-21(40-23)16-10-22(43)17-9-20(41-31(16)17)24(18-5-4-13(38-18)7-19(15)39-14)25-26(33)28(35)30(37)29(36)27(25)34/h4-9,40,43H,10-11H2,1-3H3/b19-7-,21-16-,23-8-,24-18+.
What are the key properties of 1-[4-hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone?
1-[4-hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone has a molecular weight of 588.54 g/mol, XLogP of 6.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone is sourced from PubChem (CID 136776336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).