4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]phenyl]morpholine;4-[[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]phenyl]methyl]morpholine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-3-(1-piperidin-4-ylpyrazol-4-yl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepine;4-[2-[4-[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]pyrazol-1-yl]ethyl]morpholine

C127H140Cl2F16N22O3 — CID 158920875

About 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]phenyl]morpholine;4-[[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]phenyl]methyl]morpholine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-3-(1-piperidin-4-ylpyrazol-4-yl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepine;4-[2-[4-[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]pyrazol-1-yl]ethyl]morpholine

4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]phenyl]morpholine;4-[[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]phenyl]methyl]morpholine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-3-(1-piperidin-4-ylpyrazol-4-yl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepine;4-[2-[4-[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]pyrazol-1-yl]ethyl]morpholine (PubChem CID 158920875) has the molecular formula C127H140Cl2F16N22O3 and a molecular weight of 2397.54 g/mol. Its IUPAC name is 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]phenyl]morpholine;4-[[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]phenyl]methyl]morpholine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-3-(1-piperidin-4-ylpyrazol-4-yl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepine;4-[2-[4-[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]pyrazol-1-yl]ethyl]morpholine.

Molecular Properties

• Compound Name: 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]phenyl]morpholine;4-[[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]phenyl]methyl]morpholine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-3-(1-piperidin-4-ylpyrazol-4-yl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepine;4-[2-[4-[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]pyrazol-1-yl]ethyl]morpholine
• PubChem CID: 158920875
• Molecular Formula: C127H140Cl2F16N22O3
• Molecular Weight: 2397.54 g/mol
• Exact Mass: 2395.06
• IUPAC Name: 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]phenyl]morpholine;4-[[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]phenyl]methyl]morpholine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-3-(1-piperidin-4-ylpyrazol-4-yl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepine;4-[2-[4-[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]pyrazol-1-yl]ethyl]morpholine
• SMILES: Cc1c(-c2cccc(N3CCOCC3)c2)cnc2c1N(Cc1c(F)ccc(F)c1Cl)CCCC2.Cc1c(-c2cnn(C3CCNCC3)c2)cnc2c1N(Cc1cc(F)ccc1C(F)(F)F)CCCC2.Fc1ccc(C(F)(F)F)c(CN2CCCCc3ncc(-c4cnn(CCN5CCOCC5)c4)nc32)c1.Fc1ccc(C(F)(F)F)c(CN2CCCCc3ncc(CCC4CCNCC4)nc32)c1.Fc1ccc(F)c(CN2CCCCc3ncc(-c4cccc(CN5CCOCC5)c4)nc32)c1Cl
• InChI: InChI=1S/C27H28ClF2N3O.C26H27ClF2N4O.C26H29F4N5.C25H28F4N6O.C23H28F4N4/c1-18-21(19-5-4-6-20(15-19)32-11-13-34-14-12-32)16-31-25-7-2-3-10-33(27(18)25)17-22-23(29)8-9-24(30)26(22)28;27-25-20(21(28)7-8-22(25)29)17-33-9-2-1-6-23-26(33)31-24(15-30-23)19-5-3-4-18(14-19)16-32-10-12-34-13-11-32;1-17-22(19-13-33-35(16-19)21-7-9-31-10-8-21)14-32-24-4-2-3-11-34(25(17)24)15-18-12-20(27)5-6-23(18)26(28,29)30;26-20-4-5-21(25(27,28)29)18(13-20)16-34-6-2-1-3-22-24(34)32-23(15-30-22)19-14-31-35(17-19)8-7-33-9-11-36-12-10-33;24-18-5-7-20(23(25,26)27)17(13-18)15-31-12-2-1-3-21-22(31)30-19(14-29-21)6-4-16-8-10-28-11-9-16/h4-6,8-9,15-16H,2-3,7,10-14,17H2,1H3;3-5,7-8,14-15H,1-2,6,9-13,16-17H2;5-6,12-14,16,21,31H,2-4,7-11,15H2,1H3;4-5,13-15,17H,1-3,6-12,16H2;5,7,13-14,16,28H,1-4,6,8-12,15H2
• InChIKey: JHUWXOSXKLDVNK-UHFFFAOYSA-N
• XLogP: 26.18
• TPSA: 216.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2397.54
LogP ≤ 5	26.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]phenyl]morpholine;4-[[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]phenyl]methyl]morpholine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-3-(1-piperidin-4-ylpyrazol-4-yl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepine;4-[2-[4-[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]pyrazol-1-yl]ethyl]morpholine?

The IUPAC name of 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]phenyl]morpholine;4-[[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]phenyl]methyl]morpholine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-3-(1-piperidin-4-ylpyrazol-4-yl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepine;4-[2-[4-[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]pyrazol-1-yl]ethyl]morpholine (CID 158920875) is 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]phenyl]morpholine;4-[[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]phenyl]methyl]morpholine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-3-(1-piperidin-4-ylpyrazol-4-yl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepine;4-[2-[4-[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]pyrazol-1-yl]ethyl]morpholine.

What is the SMILES notation for 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]phenyl]morpholine;4-[[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]phenyl]methyl]morpholine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-3-(1-piperidin-4-ylpyrazol-4-yl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepine;4-[2-[4-[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]pyrazol-1-yl]ethyl]morpholine?

The canonical SMILES for 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]phenyl]morpholine;4-[[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]phenyl]methyl]morpholine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-3-(1-piperidin-4-ylpyrazol-4-yl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepine;4-[2-[4-[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]pyrazol-1-yl]ethyl]morpholine is Cc1c(-c2cccc(N3CCOCC3)c2)cnc2c1N(Cc1c(F)ccc(F)c1Cl)CCCC2.Cc1c(-c2cnn(C3CCNCC3)c2)cnc2c1N(Cc1cc(F)ccc1C(F)(F)F)CCCC2.Fc1ccc(C(F)(F)F)c(CN2CCCCc3ncc(-c4cnn(CCN5CCOCC5)c4)nc32)c1.Fc1ccc(C(F)(F)F)c(CN2CCCCc3ncc(CCC4CCNCC4)nc32)c1.Fc1ccc(F)c(CN2CCCCc3ncc(-c4cccc(CN5CCOCC5)c4)nc32)c1Cl.

What is the InChIKey of 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]phenyl]morpholine;4-[[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]phenyl]methyl]morpholine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-3-(1-piperidin-4-ylpyrazol-4-yl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepine;4-[2-[4-[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]pyrazol-1-yl]ethyl]morpholine?

The InChIKey is JHUWXOSXKLDVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N3O.C26H27ClF2N4O.C26H29F4N5.C25H28F4N6O.C23H28F4N4/c1-18-21(19-5-4-6-20(15-19)32-11-13-34-14-12-32)16-31-25-7-2-3-10-33(27(18)25)17-22-23(29)8-9-24(30)26(22)28;27-25-20(21(28)7-8-22(25)29)17-33-9-2-1-6-23-26(33)31-24(15-30-23)19-5-3-4-18(14-19)16-32-10-12-34-13-11-32;1-17-22(19-13-33-35(16-19)21-7-9-31-10-8-21)14-32-24-4-2-3-11-34(25(17)24)15-18-12-20(27)5-6-23(18)26(28,29)30;26-20-4-5-21(25(27,28)29)18(13-20)16-34-6-2-1-3-22-24(34)32-23(15-30-22)19-14-31-35(17-19)8-7-33-9-11-36-12-10-33;24-18-5-7-20(23(25,26)27)17(13-18)15-31-12-2-1-3-21-22(31)30-19(14-29-21)6-4-16-8-10-28-11-9-16/h4-6,8-9,15-16H,2-3,7,10-14,17H2,1H3;3-5,7-8,14-15H,1-2,6,9-13,16-17H2;5-6,12-14,16,21,31H,2-4,7-11,15H2,1H3;4-5,13-15,17H,1-3,6-12,16H2;5,7,13-14,16,28H,1-4,6,8-12,15H2.

What are the key properties of 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]phenyl]morpholine;4-[[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]phenyl]methyl]morpholine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-3-(1-piperidin-4-ylpyrazol-4-yl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepine;4-[2-[4-[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]pyrazol-1-yl]ethyl]morpholine?

4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]phenyl]morpholine;4-[[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]phenyl]methyl]morpholine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-3-(1-piperidin-4-ylpyrazol-4-yl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepine;4-[2-[4-[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]pyrazol-1-yl]ethyl]morpholine has a molecular weight of 2397.54 g/mol, XLogP of 26.18, 24 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]phenyl]morpholine;4-[[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]phenyl]methyl]morpholine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methyl-3-(1-piperidin-4-ylpyrazol-4-yl)-6,7,8,9-tetrahydropyrido[3,2-b]azepine;5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepine;4-[2-[4-[5-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]pyrazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 158920875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).