(1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-[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

C41H42F3N5O9S — CID 58192080

IUPAC(1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-[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
SMILESCOc1ccc(-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)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C41H42F3N5O9S/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/h5,7-10,12-16,20,24,26-27,29,31H,2-4,6,11,17-19,21-22H2,1H3,(H,46,53)(H,47,50)(H,48,52)/b9-5-/t24-,26+,29-,31-,40+/m0/s1
InChIKeyWBHVOCSUXPTGRP-QAYHAEBQSA-N
MW837.87 g/mol
LogP5.06
Rot. Bonds8

About (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-[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,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-[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 58192080) has the molecular formula C41H42F3N5O9S and a molecular weight of 837.87 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-[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,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-[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 CID58192080
Molecular FormulaC41H42F3N5O9S
Molecular Weight837.87 g/mol
Exact Mass837.27
IUPAC Name(1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-[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
SMILESCOc1ccc(-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)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C41H42F3N5O9S/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/h5,7-10,12-16,20,24,26-27,29,31H,2-4,6,11,17-19,21-22H2,1H3,(H,46,53)(H,47,50)(H,48,52)/b9-5-/t24-,26+,29-,31-,40+/m0/s1
InChIKeyWBHVOCSUXPTGRP-QAYHAEBQSA-N
XLogP5.06
TPSA186.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.87
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-[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,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-[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 58192080) is (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-[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,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-[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,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-[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)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-[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 WBHVOCSUXPTGRP-QAYHAEBQSA-N. The full InChI is InChI=1S/C41H42F3N5O9S/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/h5,7-10,12-16,20,24,26-27,29,31H,2-4,6,11,17-19,21-22H2,1H3,(H,46,53)(H,47,50)(H,48,52)/b9-5-/t24-,26+,29-,31-,40+/m0/s1.
What are the key properties of (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-[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,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-[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 837.87 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-[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 58192080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).