tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetate;tert-butyl N-[4-(2-oxoethyl)cyclohexyl]carbamate;tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexan-1-amine;2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone;2,2,2-trifluoroacetaldehyde

C129H183F13N16O17 — CID 159154849

About tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetate;tert-butyl N-[4-(2-oxoethyl)cyclohexyl]carbamate;tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexan-1-amine;2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone;2,2,2-trifluoroacetaldehyde

tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetate;tert-butyl N-[4-(2-oxoethyl)cyclohexyl]carbamate;tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexan-1-amine;2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone;2,2,2-trifluoroacetaldehyde (PubChem CID 159154849) has the molecular formula C129H183F13N16O17 and a molecular weight of 2476.95 g/mol. Its IUPAC name is tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetate;tert-butyl N-[4-(2-oxoethyl)cyclohexyl]carbamate;tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexan-1-amine;2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetate;tert-butyl N-[4-(2-oxoethyl)cyclohexyl]carbamate;tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexan-1-amine;2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159154849
• Molecular Formula: C129H183F13N16O17
• Molecular Weight: 2476.95 g/mol
• Exact Mass: 2475.37
• IUPAC Name: tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetate;tert-butyl N-[4-(2-oxoethyl)cyclohexyl]carbamate;tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexan-1-amine;2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)CC1CCC(CCN2CCc3ccc(OCC(F)F)nc3CC2)CC1.CC(C)(C)OC(=O)N1CCc2ccc(=O)[nH]c2CC1.CC(C)(C)OC(=O)N1CCc2ccc(OCC(F)F)nc2CC1.CC(C)(C)OC(=O)NC1CCC(CC=O)CC1.Cn1cc2c(C(=O)CC3CCC(CCN4CCc5ccc(OCC(F)F)nc5CC4)CC3)cccc2n1.FC(F)COc1ccc2c(n1)CCNCC2.NC1CCC(CCN2CCc3ccc(OCC(F)F)nc3CC2)CC1.O=CC(F)(F)F
• InChI: InChI=1S/C29H36F2N4O2.C25H38F2N2O3.C19H29F2N3O.C16H22F2N2O3.C14H20N2O3.C13H23NO3.C11H14F2N2O.C2HF3O/c1-34-18-24-23(3-2-4-26(24)33-34)27(36)17-21-7-5-20(6-8-21)11-14-35-15-12-22-9-10-29(37-19-28(30)31)32-25(22)13-16-35;1-25(2,3)32-24(30)16-19-6-4-18(5-7-19)10-13-29-14-11-20-8-9-23(31-17-22(26)27)28-21(20)12-15-29;20-18(21)13-25-19-6-3-15-8-11-24(12-9-17(15)23-19)10-7-14-1-4-16(22)5-2-14;1-16(2,3)23-15(21)20-8-6-11-4-5-14(22-10-13(17)18)19-12(11)7-9-20;1-14(2,3)19-13(18)16-8-6-10-4-5-12(17)15-11(10)7-9-16;1-13(2,3)17-12(16)14-11-6-4-10(5-7-11)8-9-15;12-10(13)7-16-11-2-1-8-3-5-14-6-4-9(8)15-11;3-2(4,5)1-6/h2-4,9-10,18,20-21,28H,5-8,11-17,19H2,1H3;8-9,18-19,22H,4-7,10-17H2,1-3H3;3,6,14,16,18H,1-2,4-5,7-13,22H2;4-5,13H,6-10H2,1-3H3;4-5H,6-9H2,1-3H3,(H,15,17);9-11H,4-8H2,1-3H3,(H,14,16);1-2,10,14H,3-7H2;1H
• InChIKey: KJTJLAFLJNZJIQ-UHFFFAOYSA-N
• XLogP: 23.16
• TPSA: 383.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2476.95
LogP ≤ 5	23.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetate;tert-butyl N-[4-(2-oxoethyl)cyclohexyl]carbamate;tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexan-1-amine;2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetate;tert-butyl N-[4-(2-oxoethyl)cyclohexyl]carbamate;tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexan-1-amine;2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone;2,2,2-trifluoroacetaldehyde (CID 159154849) is tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetate;tert-butyl N-[4-(2-oxoethyl)cyclohexyl]carbamate;tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexan-1-amine;2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetate;tert-butyl N-[4-(2-oxoethyl)cyclohexyl]carbamate;tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexan-1-amine;2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetate;tert-butyl N-[4-(2-oxoethyl)cyclohexyl]carbamate;tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexan-1-amine;2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)CC1CCC(CCN2CCc3ccc(OCC(F)F)nc3CC2)CC1.CC(C)(C)OC(=O)N1CCc2ccc(=O)[nH]c2CC1.CC(C)(C)OC(=O)N1CCc2ccc(OCC(F)F)nc2CC1.CC(C)(C)OC(=O)NC1CCC(CC=O)CC1.Cn1cc2c(C(=O)CC3CCC(CCN4CCc5ccc(OCC(F)F)nc5CC4)CC3)cccc2n1.FC(F)COc1ccc2c(n1)CCNCC2.NC1CCC(CCN2CCc3ccc(OCC(F)F)nc3CC2)CC1.O=CC(F)(F)F.

What is the InChIKey of tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetate;tert-butyl N-[4-(2-oxoethyl)cyclohexyl]carbamate;tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexan-1-amine;2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone;2,2,2-trifluoroacetaldehyde?

The InChIKey is KJTJLAFLJNZJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N4O2.C25H38F2N2O3.C19H29F2N3O.C16H22F2N2O3.C14H20N2O3.C13H23NO3.C11H14F2N2O.C2HF3O/c1-34-18-24-23(3-2-4-26(24)33-34)27(36)17-21-7-5-20(6-8-21)11-14-35-15-12-22-9-10-29(37-19-28(30)31)32-25(22)13-16-35;1-25(2,3)32-24(30)16-19-6-4-18(5-7-19)10-13-29-14-11-20-8-9-23(31-17-22(26)27)28-21(20)12-15-29;20-18(21)13-25-19-6-3-15-8-11-24(12-9-17(15)23-19)10-7-14-1-4-16(22)5-2-14;1-16(2,3)23-15(21)20-8-6-11-4-5-14(22-10-13(17)18)19-12(11)7-9-20;1-14(2,3)19-13(18)16-8-6-10-4-5-12(17)15-11(10)7-9-16;1-13(2,3)17-12(16)14-11-6-4-10(5-7-11)8-9-15;12-10(13)7-16-11-2-1-8-3-5-14-6-4-9(8)15-11;3-2(4,5)1-6/h2-4,9-10,18,20-21,28H,5-8,11-17,19H2,1H3;8-9,18-19,22H,4-7,10-17H2,1-3H3;3,6,14,16,18H,1-2,4-5,7-13,22H2;4-5,13H,6-10H2,1-3H3;4-5H,6-9H2,1-3H3,(H,15,17);9-11H,4-8H2,1-3H3,(H,14,16);1-2,10,14H,3-7H2;1H.

What are the key properties of tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetate;tert-butyl N-[4-(2-oxoethyl)cyclohexyl]carbamate;tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexan-1-amine;2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone;2,2,2-trifluoroacetaldehyde?

tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetate;tert-butyl N-[4-(2-oxoethyl)cyclohexyl]carbamate;tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexan-1-amine;2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone;2,2,2-trifluoroacetaldehyde has a molecular weight of 2476.95 g/mol, XLogP of 23.16, 32 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetate;tert-butyl N-[4-(2-oxoethyl)cyclohexyl]carbamate;tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexan-1-amine;2-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylindazol-4-yl)ethanone;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159154849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).