(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-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

C39H38F4N6O8S — CID 51036242

IUPAC(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-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
SMILESO=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N2C[C@H](Oc3nc(-c4ccccc4)nc4c3oc3ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C39H38F4N6O8S/c40-23-13-16-29-26(17-23)30-31(57-29)34(46-32(45-30)21-9-5-4-6-10-21)56-24-18-28-33(50)47-38(36(52)48-58(54,55)25-14-15-25)19-22(38)11-7-2-1-3-8-12-27(35(51)49(28)20-24)44-37(53)39(41,42)43/h4-7,9-11,13,16-17,22,24-25,27-28H,1-3,8,12,14-15,18-20H2,(H,44,53)(H,47,50)(H,48,52)/b11-7-/t22-,24-,27+,28+,38-/m1/s1
InChIKeyTZDXYCCLBOXIOA-DWWIIHSRSA-N
MW826.83 g/mol
LogP4.58
Rot. Bonds7

About (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-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-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-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 51036242) has the molecular formula C39H38F4N6O8S and a molecular weight of 826.83 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-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-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-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 CID51036242
Molecular FormulaC39H38F4N6O8S
Molecular Weight826.83 g/mol
Exact Mass826.24
IUPAC Name(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-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
SMILESO=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N2C[C@H](Oc3nc(-c4ccccc4)nc4c3oc3ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C39H38F4N6O8S/c40-23-13-16-29-26(17-23)30-31(57-29)34(46-32(45-30)21-9-5-4-6-10-21)56-24-18-28-33(50)47-38(36(52)48-58(54,55)25-14-15-25)19-22(38)11-7-2-1-3-8-12-27(35(51)49(28)20-24)44-37(53)39(41,42)43/h4-7,9-11,13,16-17,22,24-25,27-28H,1-3,8,12,14-15,18-20H2,(H,44,53)(H,47,50)(H,48,52)/b11-7-/t22-,24-,27+,28+,38-/m1/s1
InChIKeyTZDXYCCLBOXIOA-DWWIIHSRSA-N
XLogP4.58
TPSA189.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500826.83
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-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,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-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-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-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 51036242) is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-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-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-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-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-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 O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N2C[C@H](Oc3nc(-c4ccccc4)nc4c3oc3ccc(F)cc34)C[C@@H]12.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-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 TZDXYCCLBOXIOA-DWWIIHSRSA-N. The full InChI is InChI=1S/C39H38F4N6O8S/c40-23-13-16-29-26(17-23)30-31(57-29)34(46-32(45-30)21-9-5-4-6-10-21)56-24-18-28-33(50)47-38(36(52)48-58(54,55)25-14-15-25)19-22(38)11-7-2-1-3-8-12-27(35(51)49(28)20-24)44-37(53)39(41,42)43/h4-7,9-11,13,16-17,22,24-25,27-28H,1-3,8,12,14-15,18-20H2,(H,44,53)(H,47,50)(H,48,52)/b11-7-/t22-,24-,27+,28+,38-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-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-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-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 826.83 g/mol, XLogP of 4.58, 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,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-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 51036242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).