(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C42H41FN6O9S — CID 51035615

IUPAC(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESO=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccccc4)nc4c3oc3ccc(F)cc34)CN2C1=O)c1ccco1
InChIInChI=1S/C42H41FN6O9S/c43-26-15-18-32-29(20-26)34-35(58-32)39(46-36(45-34)24-10-5-4-6-11-24)57-27-21-31-37(50)47-42(41(53)48-59(54,55)28-16-17-28)22-25(42)12-7-2-1-3-8-13-30(40(52)49(31)23-27)44-38(51)33-14-9-19-56-33/h4-7,9-12,14-15,18-20,25,27-28,30-31H,1-3,8,13,16-17,21-23H2,(H,44,51)(H,47,50)(H,48,53)/b12-7-/t25-,27-,30+,31+,42-/m1/s1
InChIKeyVSUYMTSSDMWCFW-JDCMRMLTSA-N
MW824.89 g/mol
LogP4.93
Rot. Bonds8

About (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-14-(furan-2-carbonylamino)-2,15-dioxo-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]-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 51035615) has the molecular formula C42H41FN6O9S and a molecular weight of 824.89 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]-14-(furan-2-carbonylamino)-2,15-dioxo-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]-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID51035615
Molecular FormulaC42H41FN6O9S
Molecular Weight824.89 g/mol
Exact Mass824.26
IUPAC Name(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESO=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccccc4)nc4c3oc3ccc(F)cc34)CN2C1=O)c1ccco1
InChIInChI=1S/C42H41FN6O9S/c43-26-15-18-32-29(20-26)34-35(58-32)39(46-36(45-34)24-10-5-4-6-11-24)57-27-21-31-37(50)47-42(41(53)48-59(54,55)28-16-17-28)22-25(42)12-7-2-1-3-8-13-30(40(52)49(31)23-27)44-38(51)33-14-9-19-56-33/h4-7,9-12,14-15,18-20,25,27-28,30-31H,1-3,8,13,16-17,21-23H2,(H,44,51)(H,47,50)(H,48,53)/b12-7-/t25-,27-,30+,31+,42-/m1/s1
InChIKeyVSUYMTSSDMWCFW-JDCMRMLTSA-N
XLogP4.93
TPSA203.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.89
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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]-14-(furan-2-carbonylamino)-2,15-dioxo-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]-14-(furan-2-carbonylamino)-2,15-dioxo-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]-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 51035615) is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-14-(furan-2-carbonylamino)-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,14S,18R)-N-cyclopropylsulfonyl-18-[(8-fluoro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-14-(furan-2-carbonylamino)-2,15-dioxo-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]-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccccc4)nc4c3oc3ccc(F)cc34)CN2C1=O)c1ccco1.
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]-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is VSUYMTSSDMWCFW-JDCMRMLTSA-N. The full InChI is InChI=1S/C42H41FN6O9S/c43-26-15-18-32-29(20-26)34-35(58-32)39(46-36(45-34)24-10-5-4-6-11-24)57-27-21-31-37(50)47-42(41(53)48-59(54,55)28-16-17-28)22-25(42)12-7-2-1-3-8-13-30(40(52)49(31)23-27)44-38(51)33-14-9-19-56-33/h4-7,9-12,14-15,18-20,25,27-28,30-31H,1-3,8,13,16-17,21-23H2,(H,44,51)(H,47,50)(H,48,53)/b12-7-/t25-,27-,30+,31+,42-/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]-14-(furan-2-carbonylamino)-2,15-dioxo-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]-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 824.89 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 11 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]-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 51035615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).