(1S,4R,6S,7Z,11S,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C36H45FN4O7S — CID 71005421

About (1S,4R,6S,7Z,11S,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,11S,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 71005421) has the molecular formula C36H45FN4O7S and a molecular weight of 696.84 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11S,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,11S,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 71005421
• Molecular Formula: C36H45FN4O7S
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.30
• IUPAC Name: (1S,4R,6S,7Z,11S,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4c(c5ccccc35)OCCC4)CN2C(=O)C[C@H](C)C1
• InChI: InChI=1S/C36H45FN4O7S/c1-22-8-3-4-9-24-19-36(24,34(44)40-49(45,46)35(21-37)13-14-35)39-32(43)29-18-25(20-41(29)30(42)17-23(2)16-22)48-33-27-11-6-5-10-26(27)31-28(38-33)12-7-15-47-31/h4-6,9-11,22-25,29H,3,7-8,12-21H2,1-2H3,(H,39,43)(H,40,44)/b9-4-/t22-,23+,24+,25+,29-,36+/m0/s1
• InChIKey: YHKAKONHYOCZTQ-URYVJLKGSA-N
• XLogP: 4.13
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	4.13
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,11S,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,11S,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 71005421) is (1S,4R,6S,7Z,11S,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-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,11S,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,11S,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4c(c5ccccc35)OCCC4)CN2C(=O)C[C@H](C)C1.

What is the InChIKey of (1S,4R,6S,7Z,11S,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is YHKAKONHYOCZTQ-URYVJLKGSA-N. The full InChI is InChI=1S/C36H45FN4O7S/c1-22-8-3-4-9-24-19-36(24,34(44)40-49(45,46)35(21-37)13-14-35)39-32(43)29-18-25(20-41(29)30(42)17-23(2)16-22)48-33-27-11-6-5-10-26(27)31-28(38-33)12-7-15-47-31/h4-6,9-11,22-25,29H,3,7-8,12-21H2,1-2H3,(H,39,43)(H,40,44)/b9-4-/t22-,23+,24+,25+,29-,36+/m0/s1.

What are the key properties of (1S,4R,6S,7Z,11S,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,11S,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 696.84 g/mol, XLogP of 4.13, 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,11S,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 71005421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).