1-(5-amino-2-pyridinyl)-4-benzyl-1,4-diazepan-5-one;4-benzyl-1-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepan-5-one;2-chloro-5-nitropyridine

C51H48ClF3N10O6 — CID 161010801

About 1-(5-amino-2-pyridinyl)-4-benzyl-1,4-diazepan-5-one;4-benzyl-1-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepan-5-one;2-chloro-5-nitropyridine

1-(5-amino-2-pyridinyl)-4-benzyl-1,4-diazepan-5-one;4-benzyl-1-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepan-5-one;2-chloro-5-nitropyridine (PubChem CID 161010801) has the molecular formula C51H48ClF3N10O6 and a molecular weight of 989.46 g/mol. Its IUPAC name is 1-(5-amino-2-pyridinyl)-4-benzyl-1,4-diazepan-5-one;4-benzyl-1-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepan-5-one;2-chloro-5-nitropyridine.

Molecular Properties

• Compound Name: 1-(5-amino-2-pyridinyl)-4-benzyl-1,4-diazepan-5-one;4-benzyl-1-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepan-5-one;2-chloro-5-nitropyridine
• PubChem CID: 161010801
• Molecular Formula: C51H48ClF3N10O6
• Molecular Weight: 989.46 g/mol
• Exact Mass: 988.34
• IUPAC Name: 1-(5-amino-2-pyridinyl)-4-benzyl-1,4-diazepan-5-one;4-benzyl-1-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepan-5-one;2-chloro-5-nitropyridine
• SMILES: Nc1ccc(N2CCC(=O)N(Cc3ccccc3)CC2)nc1.O=C(Cc1ccc(N2CCC(=O)N(Cc3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1
• InChI: InChI=1S/C29H25F3N4O3.C17H20N4O.C5H3ClN2O2/c30-29(31,32)27-26(39-28(34-27)22-9-5-2-6-10-22)23(37)17-21-11-12-24(33-18-21)35-14-13-25(38)36(16-15-35)19-20-7-3-1-4-8-20;18-15-6-7-16(19-12-15)20-9-8-17(22)21(11-10-20)13-14-4-2-1-3-5-14;6-5-2-1-4(3-7-5)8(9)10/h1-12,18H,13-17,19H2;1-7,12H,8-11,13,18H2;1-3H
• InChIKey: TXCITPJYIMASKM-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 198.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.46
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-pyridinyl)-4-benzyl-1,4-diazepan-5-one;4-benzyl-1-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepan-5-one;2-chloro-5-nitropyridine?

The IUPAC name of 1-(5-amino-2-pyridinyl)-4-benzyl-1,4-diazepan-5-one;4-benzyl-1-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepan-5-one;2-chloro-5-nitropyridine (CID 161010801) is 1-(5-amino-2-pyridinyl)-4-benzyl-1,4-diazepan-5-one;4-benzyl-1-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepan-5-one;2-chloro-5-nitropyridine.

What is the SMILES notation for 1-(5-amino-2-pyridinyl)-4-benzyl-1,4-diazepan-5-one;4-benzyl-1-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepan-5-one;2-chloro-5-nitropyridine?

The canonical SMILES for 1-(5-amino-2-pyridinyl)-4-benzyl-1,4-diazepan-5-one;4-benzyl-1-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepan-5-one;2-chloro-5-nitropyridine is Nc1ccc(N2CCC(=O)N(Cc3ccccc3)CC2)nc1.O=C(Cc1ccc(N2CCC(=O)N(Cc3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1.

What is the InChIKey of 1-(5-amino-2-pyridinyl)-4-benzyl-1,4-diazepan-5-one;4-benzyl-1-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepan-5-one;2-chloro-5-nitropyridine?

The InChIKey is TXCITPJYIMASKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O3.C17H20N4O.C5H3ClN2O2/c30-29(31,32)27-26(39-28(34-27)22-9-5-2-6-10-22)23(37)17-21-11-12-24(33-18-21)35-14-13-25(38)36(16-15-35)19-20-7-3-1-4-8-20;18-15-6-7-16(19-12-15)20-9-8-17(22)21(11-10-20)13-14-4-2-1-3-5-14;6-5-2-1-4(3-7-5)8(9)10/h1-12,18H,13-17,19H2;1-7,12H,8-11,13,18H2;1-3H.

What are the key properties of 1-(5-amino-2-pyridinyl)-4-benzyl-1,4-diazepan-5-one;4-benzyl-1-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepan-5-one;2-chloro-5-nitropyridine?

1-(5-amino-2-pyridinyl)-4-benzyl-1,4-diazepan-5-one;4-benzyl-1-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepan-5-one;2-chloro-5-nitropyridine has a molecular weight of 989.46 g/mol, XLogP of 8.97, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-amino-2-pyridinyl)-4-benzyl-1,4-diazepan-5-one;4-benzyl-1-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepan-5-one;2-chloro-5-nitropyridine is sourced from PubChem (CID 161010801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).