3-azido-N-[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]benzamide;hydrochloride

C20H20ClF4N7O3 — CID 135379242

About 3-azido-N-[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]benzamide;hydrochloride

3-azido-N-[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]benzamide;hydrochloride (PubChem CID 135379242) has the molecular formula C20H20ClF4N7O3 and a molecular weight of 517.87 g/mol. Its IUPAC name is 3-azido-N-[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-azido-N-[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]benzamide;hydrochloride
• PubChem CID: 135379242
• Molecular Formula: C20H20ClF4N7O3
• Molecular Weight: 517.87 g/mol
• Exact Mass: 517.13
• IUPAC Name: 3-azido-N-[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]benzamide;hydrochloride
• SMILES: Cl.[N-]=[N+]=Nc1cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)COc2c(F)c(F)cc(F)c2F)c1
• InChI: InChI=1S/C20H19F4N7O3.ClH/c21-12-8-13(22)17(24)18(16(12)23)34-9-15(32)14(5-2-6-28-20(25)26)29-19(33)10-3-1-4-11(7-10)30-31-27;/h1,3-4,7-8,14H,2,5-6,9H2,(H,29,33)(H4,25,26,28);1H/t14-;/m0./s1
• InChIKey: ZPGSEIPVILMKMS-UQKRIMTDSA-N
• XLogP: 3.41
• TPSA: 168.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.87
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-azido-N-[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]benzamide;hydrochloride?

The IUPAC name of 3-azido-N-[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]benzamide;hydrochloride (CID 135379242) is 3-azido-N-[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]benzamide;hydrochloride.

What is the SMILES notation for 3-azido-N-[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]benzamide;hydrochloride?

The canonical SMILES for 3-azido-N-[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]benzamide;hydrochloride is Cl.[N-]=[N+]=Nc1cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)COc2c(F)c(F)cc(F)c2F)c1.

What is the InChIKey of 3-azido-N-[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]benzamide;hydrochloride?

The InChIKey is ZPGSEIPVILMKMS-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H19F4N7O3.ClH/c21-12-8-13(22)17(24)18(16(12)23)34-9-15(32)14(5-2-6-28-20(25)26)29-19(33)10-3-1-4-11(7-10)30-31-27;/h1,3-4,7-8,14H,2,5-6,9H2,(H,29,33)(H4,25,26,28);1H/t14-;/m0./s1.

What are the key properties of 3-azido-N-[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]benzamide;hydrochloride?

3-azido-N-[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]benzamide;hydrochloride has a molecular weight of 517.87 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azido-N-[(3S)-6-(diaminomethylideneamino)-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)hexan-3-yl]benzamide;hydrochloride is sourced from PubChem (CID 135379242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).