(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2R)-1,1,1-trifluoro-3-[8-morpholin-4-yl-6-[4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]cyclohexanecarbonyl]-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]butan-2-yl]amino]cyclohexyl]methanone

C55H68F6N10O4 — CID 121389797

About (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2R)-1,1,1-trifluoro-3-[8-morpholin-4-yl-6-[4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]cyclohexanecarbonyl]-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]butan-2-yl]amino]cyclohexyl]methanone

(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2R)-1,1,1-trifluoro-3-[8-morpholin-4-yl-6-[4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]cyclohexanecarbonyl]-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]butan-2-yl]amino]cyclohexyl]methanone (PubChem CID 121389797) has the molecular formula C55H68F6N10O4 and a molecular weight of 1047.20 g/mol. Its IUPAC name is (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2R)-1,1,1-trifluoro-3-[8-morpholin-4-yl-6-[4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]cyclohexanecarbonyl]-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]butan-2-yl]amino]cyclohexyl]methanone.

Molecular Properties

• Compound Name: (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2R)-1,1,1-trifluoro-3-[8-morpholin-4-yl-6-[4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]cyclohexanecarbonyl]-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]butan-2-yl]amino]cyclohexyl]methanone
• PubChem CID: 121389797
• Molecular Formula: C55H68F6N10O4
• Molecular Weight: 1047.20 g/mol
• Exact Mass: 1046.53
• IUPAC Name: (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2R)-1,1,1-trifluoro-3-[8-morpholin-4-yl-6-[4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]cyclohexanecarbonyl]-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]butan-2-yl]amino]cyclohexyl]methanone
• SMILES: CC(C)[C@H](NC1CCC(C(=O)N2Cc3cccnc3N(C(C)[C@@H](NC3CCC(C(=O)N4Cc5cccnc5Nc5ccc(N6CCOCC6)cc54)CC3)C(F)(F)F)c3ccc(N4CCOCC4)cc32)CC1)C(F)(F)F
• InChI: InChI=1S/C55H68F6N10O4/c1-34(2)48(54(56,57)58)64-40-12-8-37(9-13-40)53(73)70-33-39-7-5-21-63-51(39)71(45-19-17-43(31-47(45)70)68-24-28-75-29-25-68)35(3)49(55(59,60)61)65-41-14-10-36(11-15-41)52(72)69-32-38-6-4-20-62-50(38)66-44-18-16-42(30-46(44)69)67-22-26-74-27-23-67/h4-7,16-21,30-31,34-37,40-41,48-49,64-65H,8-15,22-29,32-33H2,1-3H3,(H,62,66)/t35?,36?,37?,40?,41?,48-,49+/m0/s1
• InChIKey: JFNOCSHCIFSSCF-XXDOLUBISA-N
• XLogP: 9.63
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.20
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2R)-1,1,1-trifluoro-3-[8-morpholin-4-yl-6-[4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]cyclohexanecarbonyl]-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]butan-2-yl]amino]cyclohexyl]methanone?

The IUPAC name of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2R)-1,1,1-trifluoro-3-[8-morpholin-4-yl-6-[4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]cyclohexanecarbonyl]-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]butan-2-yl]amino]cyclohexyl]methanone (CID 121389797) is (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2R)-1,1,1-trifluoro-3-[8-morpholin-4-yl-6-[4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]cyclohexanecarbonyl]-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]butan-2-yl]amino]cyclohexyl]methanone.

What is the SMILES notation for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2R)-1,1,1-trifluoro-3-[8-morpholin-4-yl-6-[4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]cyclohexanecarbonyl]-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]butan-2-yl]amino]cyclohexyl]methanone?

The canonical SMILES for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2R)-1,1,1-trifluoro-3-[8-morpholin-4-yl-6-[4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]cyclohexanecarbonyl]-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]butan-2-yl]amino]cyclohexyl]methanone is CC(C)[C@H](NC1CCC(C(=O)N2Cc3cccnc3N(C(C)[C@@H](NC3CCC(C(=O)N4Cc5cccnc5Nc5ccc(N6CCOCC6)cc54)CC3)C(F)(F)F)c3ccc(N4CCOCC4)cc32)CC1)C(F)(F)F.

What is the InChIKey of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2R)-1,1,1-trifluoro-3-[8-morpholin-4-yl-6-[4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]cyclohexanecarbonyl]-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]butan-2-yl]amino]cyclohexyl]methanone?

The InChIKey is JFNOCSHCIFSSCF-XXDOLUBISA-N. The full InChI is InChI=1S/C55H68F6N10O4/c1-34(2)48(54(56,57)58)64-40-12-8-37(9-13-40)53(73)70-33-39-7-5-21-63-51(39)71(45-19-17-43(31-47(45)70)68-24-28-75-29-25-68)35(3)49(55(59,60)61)65-41-14-10-36(11-15-41)52(72)69-32-38-6-4-20-62-50(38)66-44-18-16-42(30-46(44)69)67-22-26-74-27-23-67/h4-7,16-21,30-31,34-37,40-41,48-49,64-65H,8-15,22-29,32-33H2,1-3H3,(H,62,66)/t35?,36?,37?,40?,41?,48-,49+/m0/s1.

What are the key properties of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2R)-1,1,1-trifluoro-3-[8-morpholin-4-yl-6-[4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]cyclohexanecarbonyl]-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]butan-2-yl]amino]cyclohexyl]methanone?

(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2R)-1,1,1-trifluoro-3-[8-morpholin-4-yl-6-[4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]cyclohexanecarbonyl]-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]butan-2-yl]amino]cyclohexyl]methanone has a molecular weight of 1047.20 g/mol, XLogP of 9.63, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-[[(2R)-1,1,1-trifluoro-3-[8-morpholin-4-yl-6-[4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]cyclohexanecarbonyl]-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]butan-2-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 121389797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).