carbon dioxide;2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;3,5-dimethyl-4-[8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole

C114H118F4N16O10 — CID 158021648

About carbon dioxide;2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;3,5-dimethyl-4-[8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole

carbon dioxide;2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;3,5-dimethyl-4-[8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole (PubChem CID 158021648) has the molecular formula C114H118F4N16O10 and a molecular weight of 1948.29 g/mol. Its IUPAC name is carbon dioxide;2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;3,5-dimethyl-4-[8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: carbon dioxide;2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;3,5-dimethyl-4-[8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole
• PubChem CID: 158021648
• Molecular Formula: C114H118F4N16O10
• Molecular Weight: 1948.29 g/mol
• Exact Mass: 1946.92
• IUPAC Name: carbon dioxide;2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;3,5-dimethyl-4-[8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole
• SMILES: CCCC(CCC)n1c2cc(CC)ncc2c2ncc(-c3c(C)noc3C)cc21.CCOC(=O)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1.Cc1noc(C)c1-c1cnc2c3ccncc3n(C(c3ccccc3)C3CCOCC3)c2c1.Cc1noc(C)c1-c1cnc2c3cnc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.O=C=O
• InChI: InChI=1S/C31H30F2N4O3.C31H32F2N4O2.C27H26N4O2.C24H30N4O.CO2/c1-4-39-30(38)24-15-25-23(17-34-24)28-26(14-22(16-35-28)27-18(2)36-40-19(27)3)37(25)29(20-8-6-5-7-9-20)21-10-12-31(32,33)13-11-21;1-18-27(19(2)39-36-18)22-14-25-28(35-16-22)23-17-34-26(30(3,4)38)15-24(23)37(25)29(20-8-6-5-7-9-20)21-10-12-31(32,33)13-11-21;1-17-25(18(2)33-30-17)21-14-23-26(29-15-21)22-8-11-28-16-24(22)31(23)27(19-6-4-3-5-7-19)20-9-12-32-13-10-20;1-6-9-19(10-7-2)28-21-12-18(8-3)25-14-20(21)24-22(28)11-17(13-26-24)23-15(4)27-29-16(23)5;2-1-3/h5-9,14-17,21,29H,4,10-13H2,1-3H3;5-9,14-17,21,29,38H,10-13H2,1-4H3;3-8,11,14-16,20,27H,9-10,12-13H2,1-2H3;11-14,19H,6-10H2,1-5H3
• InChIKey: FGDCIYSXQIMKGB-UHFFFAOYSA-N
• XLogP: 26.80
• TPSA: 316.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1948.29
LogP ≤ 5	26.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;3,5-dimethyl-4-[8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole?

The IUPAC name of carbon dioxide;2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;3,5-dimethyl-4-[8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole (CID 158021648) is carbon dioxide;2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;3,5-dimethyl-4-[8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for carbon dioxide;2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;3,5-dimethyl-4-[8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for carbon dioxide;2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;3,5-dimethyl-4-[8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole is CCCC(CCC)n1c2cc(CC)ncc2c2ncc(-c3c(C)noc3C)cc21.CCOC(=O)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1.Cc1noc(C)c1-c1cnc2c3ccncc3n(C(c3ccccc3)C3CCOCC3)c2c1.Cc1noc(C)c1-c1cnc2c3cnc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.O=C=O.

What is the InChIKey of carbon dioxide;2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;3,5-dimethyl-4-[8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole?

The InChIKey is FGDCIYSXQIMKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O3.C31H32F2N4O2.C27H26N4O2.C24H30N4O.CO2/c1-4-39-30(38)24-15-25-23(17-34-24)28-26(14-22(16-35-28)27-18(2)36-40-19(27)3)37(25)29(20-8-6-5-7-9-20)21-10-12-31(32,33)13-11-21;1-18-27(19(2)39-36-18)22-14-25-28(35-16-22)23-17-34-26(30(3,4)38)15-24(23)37(25)29(20-8-6-5-7-9-20)21-10-12-31(32,33)13-11-21;1-17-25(18(2)33-30-17)21-14-23-26(29-15-21)22-8-11-28-16-24(22)31(23)27(19-6-4-3-5-7-19)20-9-12-32-13-10-20;1-6-9-19(10-7-2)28-21-12-18(8-3)25-14-20(21)24-22(28)11-17(13-26-24)23-15(4)27-29-16(23)5;2-1-3/h5-9,14-17,21,29H,4,10-13H2,1-3H3;5-9,14-17,21,29,38H,10-13H2,1-4H3;3-8,11,14-16,20,27H,9-10,12-13H2,1-2H3;11-14,19H,6-10H2,1-5H3;.

What are the key properties of carbon dioxide;2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;3,5-dimethyl-4-[8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole?

carbon dioxide;2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;3,5-dimethyl-4-[8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 1948.29 g/mol, XLogP of 26.80, 22 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;3,5-dimethyl-4-[8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1,2-oxazole;ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 158021648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).