(7Z)-N-cyclopropylsulfonyl-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-14-(pyrazine-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C35H39FN8O7S — CID 140643436

About (7Z)-N-cyclopropylsulfonyl-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-14-(pyrazine-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(7Z)-N-cyclopropylsulfonyl-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-14-(pyrazine-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 140643436) has the molecular formula C35H39FN8O7S and a molecular weight of 734.81 g/mol. Its IUPAC name is (7Z)-N-cyclopropylsulfonyl-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-14-(pyrazine-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (7Z)-N-cyclopropylsulfonyl-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-14-(pyrazine-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 140643436
• Molecular Formula: C35H39FN8O7S
• Molecular Weight: 734.81 g/mol
• Exact Mass: 734.26
• IUPAC Name: (7Z)-N-cyclopropylsulfonyl-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-14-(pyrazine-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: Cc1nc2ccc(F)cc2nc1OC1CC2C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C\CCCCCC(NC(=O)c3cnccn3)C(=O)N2C1
• InChI: InChI=1S/C35H39FN8O7S/c1-20-32(41-27-15-22(36)9-12-25(27)39-20)51-23-16-29-31(46)42-35(34(48)43-52(49,50)24-10-11-24)17-21(35)7-5-3-2-4-6-8-26(33(47)44(29)19-23)40-30(45)28-18-37-13-14-38-28/h5,7,9,12-15,18,21,23-24,26,29H,2-4,6,8,10-11,16-17,19H2,1H3,(H,40,45)(H,42,46)(H,43,48)/b7-5-
• InChIKey: DYSCGHHBAVCHGJ-ALCCZGGFSA-N
• XLogP: 2.02
• TPSA: 202.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.81
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7Z)-N-cyclopropylsulfonyl-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-14-(pyrazine-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (7Z)-N-cyclopropylsulfonyl-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-14-(pyrazine-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 140643436) is (7Z)-N-cyclopropylsulfonyl-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-14-(pyrazine-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (7Z)-N-cyclopropylsulfonyl-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-14-(pyrazine-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (7Z)-N-cyclopropylsulfonyl-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-14-(pyrazine-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1nc2ccc(F)cc2nc1OC1CC2C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C\CCCCCC(NC(=O)c3cnccn3)C(=O)N2C1.

What is the InChIKey of (7Z)-N-cyclopropylsulfonyl-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-14-(pyrazine-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is DYSCGHHBAVCHGJ-ALCCZGGFSA-N. The full InChI is InChI=1S/C35H39FN8O7S/c1-20-32(41-27-15-22(36)9-12-25(27)39-20)51-23-16-29-31(46)42-35(34(48)43-52(49,50)24-10-11-24)17-21(35)7-5-3-2-4-6-8-26(33(47)44(29)19-23)40-30(45)28-18-37-13-14-38-28/h5,7,9,12-15,18,21,23-24,26,29H,2-4,6,8,10-11,16-17,19H2,1H3,(H,40,45)(H,42,46)(H,43,48)/b7-5-.

What are the key properties of (7Z)-N-cyclopropylsulfonyl-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-14-(pyrazine-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(7Z)-N-cyclopropylsulfonyl-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-14-(pyrazine-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 734.81 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-N-cyclopropylsulfonyl-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-14-(pyrazine-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 140643436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).