2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone

C138H175F3N14O12 — CID 158732020

IUPAC2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
SMILESCC12CC3CC(C1)C(CC(=O)N1CC(O)C1)(c1ccc(F)cc1)C(C3)C2.CC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(O)C1)c1ccc(F)cc1.CC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(c2nnn(C)n2)C1)c1ccccc1.CNC(=O)OC1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC2CC(C)(C4)C3)C1.[C-]#[N+]c1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4C)cc1.[C-]#[N+]c1ccc(OC2CN(C(=O)CC3(C)C4CC5CC3CC(C4)C5C)C2)nc1
InChIInChI=1S/C24H31FN2O3.C24H31N5O.C23H29N3O2.C23H28N2O2.2C22H28FNO2/c1-23-9-15-7-17(10-23)24(18(8-15)11-23,16-3-5-19(25)6-4-16)12-21(28)27-13-20(14-27)30-22(29)26-2;1-15-16-8-20-10-17(15)11-21(9-16)24(20,19-6-4-3-5-7-19)12-22(30)29-13-18(14-29)23-25-27-28(2)26-23;1-14-15-6-17-8-16(14)9-18(7-15)23(17,2)10-22(27)26-12-20(13-26)28-21-5-4-19(24-3)11-25-21;1-14-15-7-18-9-16(14)10-19(8-15)23(18,11-22(27)25-12-21(26)13-25)17-3-5-20(24-2)6-4-17;1-21-8-14-6-16(9-21)22(17(7-14)10-21,15-2-4-18(23)5-3-15)11-20(26)24-12-19(25)13-24;1-13-14-6-17-8-15(13)9-18(7-14)22(17,16-2-4-19(23)5-3-16)10-21(26)24-11-20(25)12-24/h3-6,15,17-18,20H,7-14H2,1-2H3,(H,26,29);3-7,15-18,20-21H,8-14H2,1-2H3;4-5,11,14-18,20H,6-10,12-13H2,1-2H3;3-6,14-16,18-19,21,26H,7-13H2,1H3;2-5,14,16-17,19,25H,6-13H2,1H3;2-5,13-15,17-18,20,25H,6-12H2,1H3
InChIKeyILFFIRRJEODHCP-UHFFFAOYSA-N
MW2279.00 g/mol
LogP21.99
Rot. Bonds21

About 2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone

2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone (PubChem CID 158732020) has the molecular formula C138H175F3N14O12 and a molecular weight of 2279.00 g/mol. Its IUPAC name is 2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
PubChem CID158732020
Molecular FormulaC138H175F3N14O12
Molecular Weight2279.00 g/mol
Exact Mass2277.35
IUPAC Name2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
SMILESCC12CC3CC(C1)C(CC(=O)N1CC(O)C1)(c1ccc(F)cc1)C(C3)C2.CC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(O)C1)c1ccc(F)cc1.CC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(c2nnn(C)n2)C1)c1ccccc1.CNC(=O)OC1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC2CC(C)(C4)C3)C1.[C-]#[N+]c1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4C)cc1.[C-]#[N+]c1ccc(OC2CN(C(=O)CC3(C)C4CC5CC3CC(C4)C5C)C2)nc1
InChIInChI=1S/C24H31FN2O3.C24H31N5O.C23H29N3O2.C23H28N2O2.2C22H28FNO2/c1-23-9-15-7-17(10-23)24(18(8-15)11-23,16-3-5-19(25)6-4-16)12-21(28)27-13-20(14-27)30-22(29)26-2;1-15-16-8-20-10-17(15)11-21(9-16)24(20,19-6-4-3-5-7-19)12-22(30)29-13-18(14-29)23-25-27-28(2)26-23;1-14-15-6-17-8-16(14)9-18(7-15)23(17,2)10-22(27)26-12-20(13-26)28-21-5-4-19(24-3)11-25-21;1-14-15-7-18-9-16(14)10-19(8-15)23(18,11-22(27)25-12-21(26)13-25)17-3-5-20(24-2)6-4-17;1-21-8-14-6-16(9-21)22(17(7-14)10-21,15-2-4-18(23)5-3-15)11-20(26)24-12-19(25)13-24;1-13-14-6-17-8-15(13)9-18(7-14)22(17,16-2-4-19(23)5-3-16)10-21(26)24-11-20(25)12-24/h3-6,15,17-18,20H,7-14H2,1-2H3,(H,26,29);3-7,15-18,20-21H,8-14H2,1-2H3;4-5,11,14-18,20H,6-10,12-13H2,1-2H3;3-6,14-16,18-19,21,26H,7-13H2,1H3;2-5,14,16-17,19,25H,6-13H2,1H3;2-5,13-15,17-18,20,25H,6-12H2,1H3
InChIKeyILFFIRRJEODHCP-UHFFFAOYSA-N
XLogP21.99
TPSA295.32 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002279.00
LogP ≤ 521.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone (CID 158732020) is 2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone is CC12CC3CC(C1)C(CC(=O)N1CC(O)C1)(c1ccc(F)cc1)C(C3)C2.CC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(O)C1)c1ccc(F)cc1.CC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(c2nnn(C)n2)C1)c1ccccc1.CNC(=O)OC1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC2CC(C)(C4)C3)C1.[C-]#[N+]c1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4C)cc1.[C-]#[N+]c1ccc(OC2CN(C(=O)CC3(C)C4CC5CC3CC(C4)C5C)C2)nc1.
What is the InChIKey of 2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The InChIKey is ILFFIRRJEODHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3.C24H31N5O.C23H29N3O2.C23H28N2O2.2C22H28FNO2/c1-23-9-15-7-17(10-23)24(18(8-15)11-23,16-3-5-19(25)6-4-16)12-21(28)27-13-20(14-27)30-22(29)26-2;1-15-16-8-20-10-17(15)11-21(9-16)24(20,19-6-4-3-5-7-19)12-22(30)29-13-18(14-29)23-25-27-28(2)26-23;1-14-15-6-17-8-16(14)9-18(7-15)23(17,2)10-22(27)26-12-20(13-26)28-21-5-4-19(24-3)11-25-21;1-14-15-7-18-9-16(14)10-19(8-15)23(18,11-22(27)25-12-21(26)13-25)17-3-5-20(24-2)6-4-17;1-21-8-14-6-16(9-21)22(17(7-14)10-21,15-2-4-18(23)5-3-15)11-20(26)24-12-19(25)13-24;1-13-14-6-17-8-15(13)9-18(7-14)22(17,16-2-4-19(23)5-3-16)10-21(26)24-11-20(25)12-24/h3-6,15,17-18,20H,7-14H2,1-2H3,(H,26,29);3-7,15-18,20-21H,8-14H2,1-2H3;4-5,11,14-18,20H,6-10,12-13H2,1-2H3;3-6,14-16,18-19,21,26H,7-13H2,1H3;2-5,14,16-17,19,25H,6-13H2,1H3;2-5,13-15,17-18,20,25H,6-12H2,1H3.
What are the key properties of 2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone has a molecular weight of 2279.00 g/mol, XLogP of 21.99, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 158732020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).