[[(3S,4S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-7-oxoazepane-4-carbonyl]amino] 2,2,2-trifluoroacetate

C27H25F3N4O6 — CID 87907309

About [[(3S,4S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-7-oxoazepane-4-carbonyl]amino] 2,2,2-trifluoroacetate

[[(3S,4S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-7-oxoazepane-4-carbonyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87907309) has the molecular formula C27H25F3N4O6 and a molecular weight of 558.51 g/mol. Its IUPAC name is [[(3S,4S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-7-oxoazepane-4-carbonyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[(3S,4S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-7-oxoazepane-4-carbonyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 87907309
• Molecular Formula: C27H25F3N4O6
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.17
• IUPAC Name: [[(3S,4S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-7-oxoazepane-4-carbonyl]amino] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(COc2ccc(C(=O)N[C@@H]3CNC(=O)CC[C@@H]3C(=O)NOC(=O)C(F)(F)F)cc2)c2ccccc2n1
• InChI: InChI=1S/C27H25F3N4O6/c1-15-12-17(19-4-2-3-5-21(19)32-15)14-39-18-8-6-16(7-9-18)24(36)33-22-13-31-23(35)11-10-20(22)25(37)34-40-26(38)27(28,29)30/h2-9,12,20,22H,10-11,13-14H2,1H3,(H,31,35)(H,33,36)(H,34,37)/t20-,22+/m0/s1
• InChIKey: DZSYQYVEKHFUAS-RBBKRZOGSA-N
• XLogP: 2.88
• TPSA: 135.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(3S,4S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-7-oxoazepane-4-carbonyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[(3S,4S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-7-oxoazepane-4-carbonyl]amino] 2,2,2-trifluoroacetate (CID 87907309) is [[(3S,4S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-7-oxoazepane-4-carbonyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[(3S,4S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-7-oxoazepane-4-carbonyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[(3S,4S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-7-oxoazepane-4-carbonyl]amino] 2,2,2-trifluoroacetate is Cc1cc(COc2ccc(C(=O)N[C@@H]3CNC(=O)CC[C@@H]3C(=O)NOC(=O)C(F)(F)F)cc2)c2ccccc2n1.

What is the InChIKey of [[(3S,4S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-7-oxoazepane-4-carbonyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is DZSYQYVEKHFUAS-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H25F3N4O6/c1-15-12-17(19-4-2-3-5-21(19)32-15)14-39-18-8-6-16(7-9-18)24(36)33-22-13-31-23(35)11-10-20(22)25(37)34-40-26(38)27(28,29)30/h2-9,12,20,22H,10-11,13-14H2,1H3,(H,31,35)(H,33,36)(H,34,37)/t20-,22+/m0/s1.

What are the key properties of [[(3S,4S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-7-oxoazepane-4-carbonyl]amino] 2,2,2-trifluoroacetate?

[[(3S,4S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-7-oxoazepane-4-carbonyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 558.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S,4S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-7-oxoazepane-4-carbonyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87907309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).