(1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride

C33H44ClFN6O7S — CID 86683282

About (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride

(1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride (PubChem CID 86683282) has the molecular formula C33H44ClFN6O7S and a molecular weight of 723.27 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride
• PubChem CID: 86683282
• Molecular Formula: C33H44ClFN6O7S
• Molecular Weight: 723.27 g/mol
• Exact Mass: 722.27
• IUPAC Name: (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride
• SMILES: COc1ccc2ncc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N)C(=O)N4C3)nc2c1.Cl
• InChI: InChI=1S/C33H43FN6O7S.ClH/c1-19-6-4-5-7-21-15-33(21,31(43)39-48(44,45)32(18-34)10-11-32)38-29(41)26-14-23(17-40(26)30(42)28(35)20(2)12-19)47-27-16-36-24-9-8-22(46-3)13-25(24)37-27;/h5,7-9,13,16,19-21,23,26,28H,4,6,10-12,14-15,17-18,35H2,1-3H3,(H,38,41)(H,39,43);1H/b7-5-;/t19-,20-,21-,23-,26+,28+,33-;/m1./s1
• InChIKey: YOKYSUMVGWVFJO-UHBZAKPESA-N
• XLogP: 2.57
• TPSA: 182.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.27
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride?

The IUPAC name of (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride (CID 86683282) is (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride.

What is the SMILES notation for (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride?

The canonical SMILES for (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride is COc1ccc2ncc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N)C(=O)N4C3)nc2c1.Cl.

What is the InChIKey of (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride?

The InChIKey is YOKYSUMVGWVFJO-UHBZAKPESA-N. The full InChI is InChI=1S/C33H43FN6O7S.ClH/c1-19-6-4-5-7-21-15-33(21,31(43)39-48(44,45)32(18-34)10-11-32)38-29(41)26-14-23(17-40(26)30(42)28(35)20(2)12-19)47-27-16-36-24-9-8-22(46-3)13-25(24)37-27;/h5,7-9,13,16,19-21,23,26,28H,4,6,10-12,14-15,17-18,35H2,1-3H3,(H,38,41)(H,39,43);1H/b7-5-;/t19-,20-,21-,23-,26+,28+,33-;/m1./s1.

What are the key properties of (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride?

(1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride has a molecular weight of 723.27 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,11R,13R,14S,18R)-14-amino-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride is sourced from PubChem (CID 86683282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).