9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene

C29H22FN3 — CID 176812263

IUPAC9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
SMILESCC(C)(C)Cc1cc2ncnc3c4cc5cc(F)ccc5cc4n4c5ccccc5c1c4c23
InChIInChI=1S/C29H22FN3/c1-29(2,3)14-18-12-22-26-27(32-15-31-22)21-11-17-10-19(30)9-8-16(17)13-24(21)33-23-7-5-4-6-20(23)25(18)28(26)33/h4-13,15H,14H2,1-3H3
InChIKeyKDCJDFZFYMOSAK-UHFFFAOYSA-N
MW431.51 g/mol
LogP7.66
Rot. Bonds1

About 9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene

9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene (PubChem CID 176812263) has the molecular formula C29H22FN3 and a molecular weight of 431.51 g/mol. Its IUPAC name is 9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene.

Molecular Properties

Compound Name9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
PubChem CID176812263
Molecular FormulaC29H22FN3
Molecular Weight431.51 g/mol
Exact Mass431.18
IUPAC Name9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
SMILESCC(C)(C)Cc1cc2ncnc3c4cc5cc(F)ccc5cc4n4c5ccccc5c1c4c23
InChIInChI=1S/C29H22FN3/c1-29(2,3)14-18-12-22-26-27(32-15-31-22)21-11-17-10-19(30)9-8-16(17)13-24(21)33-23-7-5-4-6-20(23)25(18)28(26)33/h4-13,15H,14H2,1-3H3
InChIKeyKDCJDFZFYMOSAK-UHFFFAOYSA-N
XLogP7.66
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene with MolForge

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Related Compounds

14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene
CID 170231692
10-(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170234187
9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine
CID 170232479
9,20-bis(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170232867
9,20,24-tris(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170232699
20-tert-butyl-9,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170232753
6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170234812
9-methyl-2,13,15-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene
CID 177119953
14,17,24-trimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 169015488
20-(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene-3-carbonitrile
CID 170234172
12,31-diazaundecacyclo[18.17.1.12,12.13,7.013,18.021,30.023,28.031,38.032,37.011,40.019,39]tetraconta-1(38),2(39),3,5,7(40),8,10,13,15,17,19,21,23,25,27,29,32,34,36-nonadecaene
CID 177115297
12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene
CID 170235573

Frequently Asked Questions

What is the IUPAC name of 9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?
The IUPAC name of 9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene (CID 176812263) is 9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene.
What is the SMILES notation for 9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?
The canonical SMILES for 9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene is CC(C)(C)Cc1cc2ncnc3c4cc5cc(F)ccc5cc4n4c5ccccc5c1c4c23.
What is the InChIKey of 9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?
The InChIKey is KDCJDFZFYMOSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3/c1-29(2,3)14-18-12-22-26-27(32-15-31-22)21-11-17-10-19(30)9-8-16(17)13-24(21)33-23-7-5-4-6-20(23)25(18)28(26)33/h4-13,15H,14H2,1-3H3.
What are the key properties of 9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?
9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene has a molecular weight of 431.51 g/mol, XLogP of 7.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene is sourced from PubChem (CID 176812263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).