[9-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl] propan-2-yl carbonate

C24H24BrF6N3O4 — CID 87726140

About [9-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl] propan-2-yl carbonate

[9-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl] propan-2-yl carbonate (PubChem CID 87726140) has the molecular formula C24H24BrF6N3O4 and a molecular weight of 612.37 g/mol. Its IUPAC name is [9-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl] propan-2-yl carbonate.

Molecular Properties

• Compound Name: [9-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl] propan-2-yl carbonate
• PubChem CID: 87726140
• Molecular Formula: C24H24BrF6N3O4
• Molecular Weight: 612.37 g/mol
• Exact Mass: 611.09
• IUPAC Name: [9-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl] propan-2-yl carbonate
• SMILES: CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(OC(=O)OC(C)C)c2ccc(Br)nc21
• InChI: InChI=1S/C24H24BrF6N3O4/c1-13(2)37-22(36)38-34-8-4-5-18(21-19(34)6-7-20(25)32-21)33(14(3)35)12-15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h6-7,9-11,13,18H,4-5,8,12H2,1-3H3
• InChIKey: MQICVUOGWTUUHB-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 71.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.37
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl] propan-2-yl carbonate?

The IUPAC name of [9-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl] propan-2-yl carbonate (CID 87726140) is [9-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl] propan-2-yl carbonate.

What is the SMILES notation for [9-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl] propan-2-yl carbonate?

The canonical SMILES for [9-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl] propan-2-yl carbonate is CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(OC(=O)OC(C)C)c2ccc(Br)nc21.

What is the InChIKey of [9-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl] propan-2-yl carbonate?

The InChIKey is MQICVUOGWTUUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrF6N3O4/c1-13(2)37-22(36)38-34-8-4-5-18(21-19(34)6-7-20(25)32-21)33(14(3)35)12-15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h6-7,9-11,13,18H,4-5,8,12H2,1-3H3.

What are the key properties of [9-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl] propan-2-yl carbonate?

[9-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl] propan-2-yl carbonate has a molecular weight of 612.37 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-bromo-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl] propan-2-yl carbonate is sourced from PubChem (CID 87726140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).