(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C38H39FN4O7S — CID 121382273

About (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 121382273) has the molecular formula C38H39FN4O7S and a molecular weight of 714.82 g/mol. Its IUPAC name is (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 121382273
• Molecular Formula: C38H39FN4O7S
• Molecular Weight: 714.82 g/mol
• Exact Mass: 714.25
• IUPAC Name: (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCCCC(=O)N2C[C@H](Oc3cc(-c4ccc(F)cc4)nc4c3oc3ccccc34)C[C@@H]12
• InChI: InChI=1S/C38H39FN4O7S/c39-25-15-13-23(14-16-25)29-20-32(35-34(40-29)28-10-7-8-11-31(28)50-35)49-26-19-30-36(45)41-38(37(46)42-51(47,48)27-17-18-27)21-24(38)9-5-3-1-2-4-6-12-33(44)43(30)22-26/h5,7-11,13-16,20,24,26-27,30H,1-4,6,12,17-19,21-22H2,(H,41,45)(H,42,46)/b9-5-/t24-,26-,30+,38-/m1/s1
• InChIKey: OEYSSSRIXCPYMU-KKDFNNMTSA-N
• XLogP: 5.53
• TPSA: 147.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.82
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,18R)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 121382273) is (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCCCC(=O)N2C[C@H](Oc3cc(-c4ccc(F)cc4)nc4c3oc3ccccc34)C[C@@H]12.

What is the InChIKey of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is OEYSSSRIXCPYMU-KKDFNNMTSA-N. The full InChI is InChI=1S/C38H39FN4O7S/c39-25-15-13-23(14-16-25)29-20-32(35-34(40-29)28-10-7-8-11-31(28)50-35)49-26-19-30-36(45)41-38(37(46)42-51(47,48)27-17-18-27)21-24(38)9-5-3-1-2-4-6-12-33(44)43(30)22-26/h5,7-11,13-16,20,24,26-27,30H,1-4,6,12,17-19,21-22H2,(H,41,45)(H,42,46)/b9-5-/t24-,26-,30+,38-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 714.82 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 121382273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).