(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-5a,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C41H44F3N5O9S — CID 89423499

About (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-5a,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-5a,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 89423499) has the molecular formula C41H44F3N5O9S and a molecular weight of 839.89 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-5a,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-5a,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 89423499
• Molecular Formula: C41H44F3N5O9S
• Molecular Weight: 839.89 g/mol
• Exact Mass: 839.28
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-5a,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N4C3)c3c(n2)C2C=CC=CC2O3)cc1
• InChI: InChI=1S/C41H44F3N5O9S/c1-56-25-15-13-23(14-16-25)30-20-33(35-34(45-30)28-10-7-8-12-32(28)58-35)57-26-19-31-36(50)47-40(38(52)48-59(54,55)27-17-18-27)21-24(40)9-5-3-2-4-6-11-29(37(51)49(31)22-26)46-39(53)41(42,43)44/h5,7-10,12-16,20,24,26-29,31-32H,2-4,6,11,17-19,21-22H2,1H3,(H,46,53)(H,47,50)(H,48,52)/b9-5-/t24-,26-,28?,29+,31+,32?,40-/m1/s1
• InChIKey: WDFYTHSHDHKPKW-QLRMRPQYSA-N
• XLogP: 4.13
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	839.89
LogP ≤ 5	4.13
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,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-5a,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-5a,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 89423499) is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-5a,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-5a,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-5a,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N4C3)c3c(n2)C2C=CC=CC2O3)cc1.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-5a,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is WDFYTHSHDHKPKW-QLRMRPQYSA-N. The full InChI is InChI=1S/C41H44F3N5O9S/c1-56-25-15-13-23(14-16-25)30-20-33(35-34(45-30)28-10-7-8-12-32(28)58-35)57-26-19-31-36(50)47-40(38(52)48-59(54,55)27-17-18-27)21-24(40)9-5-3-2-4-6-11-29(37(51)49(31)22-26)46-39(53)41(42,43)44/h5,7-10,12-16,20,24,26-29,31-32H,2-4,6,11,17-19,21-22H2,1H3,(H,46,53)(H,47,50)(H,48,52)/b9-5-/t24-,26-,28?,29+,31+,32?,40-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-5a,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-5a,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 839.89 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-5a,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 89423499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).