1-ethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide

C26H29F3N6O2 — CID 130437323

About 1-ethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide

1-ethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 130437323) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 1-ethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
• PubChem CID: 130437323
• Molecular Formula: C26H29F3N6O2
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.23
• IUPAC Name: 1-ethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
• SMILES: CCN1CCCN(C(=O)Nc2cccc(-c3cnco3)c2)c2nc(N3CCC[C@@H](C(F)(F)F)C3)ccc21
• InChI: InChI=1S/C26H29F3N6O2/c1-2-33-12-5-13-35(25(36)31-20-8-3-6-18(14-20)22-15-30-17-37-22)24-21(33)9-10-23(32-24)34-11-4-7-19(16-34)26(27,28)29/h3,6,8-10,14-15,17,19H,2,4-5,7,11-13,16H2,1H3,(H,31,36)/t19-/m1/s1
• InChIKey: VNWRAFVWKQEGHT-LJQANCHMSA-N
• XLogP: 5.78
• TPSA: 77.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?

The IUPAC name of 1-ethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 130437323) is 1-ethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.

What is the SMILES notation for 1-ethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?

The canonical SMILES for 1-ethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is CCN1CCCN(C(=O)Nc2cccc(-c3cnco3)c2)c2nc(N3CCC[C@@H](C(F)(F)F)C3)ccc21.

What is the InChIKey of 1-ethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?

The InChIKey is VNWRAFVWKQEGHT-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-2-33-12-5-13-35(25(36)31-20-8-3-6-18(14-20)22-15-30-17-37-22)24-21(33)9-10-23(32-24)34-11-4-7-19(16-34)26(27,28)29/h3,6,8-10,14-15,17,19H,2,4-5,7,11-13,16H2,1H3,(H,31,36)/t19-/m1/s1.

What are the key properties of 1-ethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?

1-ethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 130437323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).