tert-butyl 4-(5-amino-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate;2-chloro-5-nitropyridine;2-[6-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone

C99H103Cl2F9N18O13 — CID 157067980

About tert-butyl 4-(5-amino-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate;2-chloro-5-nitropyridine;2-[6-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone

tert-butyl 4-(5-amino-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate;2-chloro-5-nitropyridine;2-[6-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (PubChem CID 157067980) has the molecular formula C99H103Cl2F9N18O13 and a molecular weight of 1994.91 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate;2-chloro-5-nitropyridine;2-[6-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.

Molecular Properties

• Compound Name: tert-butyl 4-(5-amino-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate;2-chloro-5-nitropyridine;2-[6-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
• PubChem CID: 157067980
• Molecular Formula: C99H103Cl2F9N18O13
• Molecular Weight: 1994.91 g/mol
• Exact Mass: 1992.72
• IUPAC Name: tert-butyl 4-(5-amino-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate;2-chloro-5-nitropyridine;2-[6-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
• SMILES: CC(C)(C)OC(=O)N1CCCN(c2ccc(CC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1.CC(C)(C)OC(=O)N1CCCN(c2ccc(N)cn2)CC1.O=C(Cc1ccc(N2CCCN(C(=O)Cc3ccccc3Cl)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.O=C(Cc1ccc(N2CCCNCC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1
• InChI: InChI=1S/C30H26ClF3N4O3.C27H29F3N4O4.C22H21F3N4O2.C15H24N4O2.C5H3ClN2O2/c31-23-10-5-4-9-22(23)18-26(40)38-14-6-13-37(15-16-38)25-12-11-20(19-35-25)17-24(39)27-28(30(32,33)34)41-29(36-27)21-7-2-1-3-8-21;1-26(2,3)38-25(36)34-13-7-12-33(14-15-34)21-11-10-18(17-31-21)16-20(35)22-23(27(28,29)30)37-24(32-22)19-8-5-4-6-9-19;23-22(24,25)20-19(28-21(31-20)16-5-2-1-3-6-16)17(30)13-15-7-8-18(27-14-15)29-11-4-9-26-10-12-29;1-15(2,3)21-14(20)19-8-4-7-18(9-10-19)13-6-5-12(16)11-17-13;6-5-2-1-4(3-7-5)8(9)10/h1-5,7-12,19H,6,13-18H2;4-6,8-11,17H,7,12-16H2,1-3H3;1-3,5-8,14,26H,4,9-13H2;5-6,11H,4,7-10,16H2,1-3H3;1-3H
• InChIKey: ACCGPXWLJAFHID-UHFFFAOYSA-N
• XLogP: 19.48
• TPSA: 367.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1994.91
LogP ≤ 5	19.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

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 tert-butyl 4-(5-amino-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate;2-chloro-5-nitropyridine;2-[6-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?

The IUPAC name of tert-butyl 4-(5-amino-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate;2-chloro-5-nitropyridine;2-[6-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (CID 157067980) is tert-butyl 4-(5-amino-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate;2-chloro-5-nitropyridine;2-[6-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.

What is the SMILES notation for tert-butyl 4-(5-amino-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate;2-chloro-5-nitropyridine;2-[6-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?

The canonical SMILES for tert-butyl 4-(5-amino-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate;2-chloro-5-nitropyridine;2-[6-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is CC(C)(C)OC(=O)N1CCCN(c2ccc(CC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1.CC(C)(C)OC(=O)N1CCCN(c2ccc(N)cn2)CC1.O=C(Cc1ccc(N2CCCN(C(=O)Cc3ccccc3Cl)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.O=C(Cc1ccc(N2CCCNCC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1.

What is the InChIKey of tert-butyl 4-(5-amino-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate;2-chloro-5-nitropyridine;2-[6-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?

The InChIKey is ACCGPXWLJAFHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N4O3.C27H29F3N4O4.C22H21F3N4O2.C15H24N4O2.C5H3ClN2O2/c31-23-10-5-4-9-22(23)18-26(40)38-14-6-13-37(15-16-38)25-12-11-20(19-35-25)17-24(39)27-28(30(32,33)34)41-29(36-27)21-7-2-1-3-8-21;1-26(2,3)38-25(36)34-13-7-12-33(14-15-34)21-11-10-18(17-31-21)16-20(35)22-23(27(28,29)30)37-24(32-22)19-8-5-4-6-9-19;23-22(24,25)20-19(28-21(31-20)16-5-2-1-3-6-16)17(30)13-15-7-8-18(27-14-15)29-11-4-9-26-10-12-29;1-15(2,3)21-14(20)19-8-4-7-18(9-10-19)13-6-5-12(16)11-17-13;6-5-2-1-4(3-7-5)8(9)10/h1-5,7-12,19H,6,13-18H2;4-6,8-11,17H,7,12-16H2,1-3H3;1-3,5-8,14,26H,4,9-13H2;5-6,11H,4,7-10,16H2,1-3H3;1-3H.

What are the key properties of tert-butyl 4-(5-amino-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate;2-chloro-5-nitropyridine;2-[6-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?

tert-butyl 4-(5-amino-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate;2-chloro-5-nitropyridine;2-[6-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone has a molecular weight of 1994.91 g/mol, XLogP of 19.48, 19 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(5-amino-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 4-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate;2-chloro-5-nitropyridine;2-[6-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(1,4-diazepan-1-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 157067980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).