1-[4-(3-methoxy-4-nitrophenoxy)azepan-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-diazepan-1-yl]propan-1-one

C35H41F3N4O6 — CID 153039324

About 1-[4-(3-methoxy-4-nitrophenoxy)azepan-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-diazepan-1-yl]propan-1-one

1-[4-(3-methoxy-4-nitrophenoxy)azepan-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 153039324) has the molecular formula C35H41F3N4O6 and a molecular weight of 670.73 g/mol. Its IUPAC name is 1-[4-(3-methoxy-4-nitrophenoxy)azepan-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3-methoxy-4-nitrophenoxy)azepan-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-diazepan-1-yl]propan-1-one
• PubChem CID: 153039324
• Molecular Formula: C35H41F3N4O6
• Molecular Weight: 670.73 g/mol
• Exact Mass: 670.30
• IUPAC Name: 1-[4-(3-methoxy-4-nitrophenoxy)azepan-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-diazepan-1-yl]propan-1-one
• SMILES: COc1cc(OC2CCCN(C(=O)CCN3CCCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C35H41F3N4O6/c1-46-33-24-31(13-14-32(33)42(44)45)48-30-4-2-18-41(21-15-30)34(43)16-20-39-17-3-19-40(23-22-39)28-9-11-29(12-10-28)47-25-26-5-7-27(8-6-26)35(36,37)38/h5-14,24,30H,2-4,15-23,25H2,1H3
• InChIKey: VFJCYTFVVDPQLJ-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 97.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.73
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', '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-[4-(3-methoxy-4-nitrophenoxy)azepan-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-diazepan-1-yl]propan-1-one?

The IUPAC name of 1-[4-(3-methoxy-4-nitrophenoxy)azepan-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-diazepan-1-yl]propan-1-one (CID 153039324) is 1-[4-(3-methoxy-4-nitrophenoxy)azepan-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-diazepan-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-(3-methoxy-4-nitrophenoxy)azepan-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-diazepan-1-yl]propan-1-one?

The canonical SMILES for 1-[4-(3-methoxy-4-nitrophenoxy)azepan-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-diazepan-1-yl]propan-1-one is COc1cc(OC2CCCN(C(=O)CCN3CCCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc1[N+](=O)[O-].

What is the InChIKey of 1-[4-(3-methoxy-4-nitrophenoxy)azepan-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-diazepan-1-yl]propan-1-one?

The InChIKey is VFJCYTFVVDPQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N4O6/c1-46-33-24-31(13-14-32(33)42(44)45)48-30-4-2-18-41(21-15-30)34(43)16-20-39-17-3-19-40(23-22-39)28-9-11-29(12-10-28)47-25-26-5-7-27(8-6-26)35(36,37)38/h5-14,24,30H,2-4,15-23,25H2,1H3.

What are the key properties of 1-[4-(3-methoxy-4-nitrophenoxy)azepan-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-diazepan-1-yl]propan-1-one?

1-[4-(3-methoxy-4-nitrophenoxy)azepan-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 670.73 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-methoxy-4-nitrophenoxy)azepan-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 153039324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).