N-[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-N-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)hydroxylamine

C27H35F3N6O2 — CID 162575802

About N-[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-N-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)hydroxylamine

N-[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-N-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)hydroxylamine (PubChem CID 162575802) has the molecular formula C27H35F3N6O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is N-[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-N-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)hydroxylamine.

Molecular Properties

• Compound Name: N-[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-N-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)hydroxylamine
• PubChem CID: 162575802
• Molecular Formula: C27H35F3N6O2
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.28
• IUPAC Name: N-[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-N-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)hydroxylamine
• SMILES: ON(C1CCC(N(CC(F)(F)F)C2CC2)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
• InChI: InChI=1S/C27H35F3N6O2/c28-27(29,30)18-34(20-3-4-20)21-5-7-22(8-6-21)36(37)35-17-19-2-1-11-31-26(19)32-24-10-9-23(16-25(24)35)33-12-14-38-15-13-33/h1-2,9-11,16,20-22,37H,3-8,12-15,17-18H2,(H,31,32)
• InChIKey: KIWZCMMBTHOKTE-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 67.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-N-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)hydroxylamine?

The IUPAC name of N-[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-N-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)hydroxylamine (CID 162575802) is N-[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-N-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)hydroxylamine.

What is the SMILES notation for N-[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-N-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)hydroxylamine?

The canonical SMILES for N-[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-N-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)hydroxylamine is ON(C1CCC(N(CC(F)(F)F)C2CC2)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21.

What is the InChIKey of N-[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-N-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)hydroxylamine?

The InChIKey is KIWZCMMBTHOKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6O2/c28-27(29,30)18-34(20-3-4-20)21-5-7-22(8-6-21)36(37)35-17-19-2-1-11-31-26(19)32-24-10-9-23(16-25(24)35)33-12-14-38-15-13-33/h1-2,9-11,16,20-22,37H,3-8,12-15,17-18H2,(H,31,32).

What are the key properties of N-[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-N-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)hydroxylamine?

N-[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-N-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)hydroxylamine has a molecular weight of 532.61 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-N-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)hydroxylamine is sourced from PubChem (CID 162575802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).