N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

C24H24F3N3O4 — CID 45165793

About N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (PubChem CID 45165793) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.

Molecular Properties

• Compound Name: N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
• PubChem CID: 45165793
• Molecular Formula: C24H24F3N3O4
• Molecular Weight: 475.47 g/mol
• Exact Mass: 475.17
• IUPAC Name: N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
• SMILES: COc1cc(=O)n2c(c1C(=O)NC(C)c1ccco1)CCN(Cc1c(F)ccc(F)c1F)CC2
• InChI: InChI=1S/C24H24F3N3O4/c1-14(19-4-3-11-34-19)28-24(32)22-18-7-8-29(9-10-30(18)21(31)12-20(22)33-2)13-15-16(25)5-6-17(26)23(15)27/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,28,32)
• InChIKey: VQVFOWFUMHSDJR-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 76.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.47
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?

The IUPAC name of N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (CID 45165793) is N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.

What is the SMILES notation for N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?

The canonical SMILES for N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is COc1cc(=O)n2c(c1C(=O)NC(C)c1ccco1)CCN(Cc1c(F)ccc(F)c1F)CC2.

What is the InChIKey of N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?

The InChIKey is VQVFOWFUMHSDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-14(19-4-3-11-34-19)28-24(32)22-18-7-8-29(9-10-30(18)21(31)12-20(22)33-2)13-15-16(25)5-6-17(26)23(15)27/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,28,32).

What are the key properties of N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?

N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is sourced from PubChem (CID 45165793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).