(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide

C40H43F2N7O7S — CID 57415626

About (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide

(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide (PubChem CID 57415626) has the molecular formula C40H43F2N7O7S and a molecular weight of 803.89 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
• PubChem CID: 57415626
• Molecular Formula: C40H43F2N7O7S
• Molecular Weight: 803.89 g/mol
• Exact Mass: 803.29
• IUPAC Name: (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
• SMILES: Cc1cnc(C(=O)N[C@H]2CCCCCC(F)(F)C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1
• InChI: InChI=1S/C40H43F2N7O7S/c1-23-20-44-32(21-43-23)34(50)45-31-13-3-2-8-16-39(41,42)18-24-19-40(24,38(53)48-57(54,55)26-14-15-26)47-35(51)33-17-25(22-49(33)37(31)52)56-36-29-11-5-4-9-27(29)28-10-6-7-12-30(28)46-36/h4-7,9-12,20-21,24-26,31,33H,2-3,8,13-19,22H2,1H3,(H,45,50)(H,47,51)(H,48,53)/t24-,25-,31+,33+,40-/m1/s1
• InChIKey: MTENYGSJPBMBDS-VFLDZSNKSA-N
• XLogP: 4.11
• TPSA: 189.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	803.89
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?

The IUPAC name of (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide (CID 57415626) is (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?

The canonical SMILES for (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide is Cc1cnc(C(=O)N[C@H]2CCCCCC(F)(F)C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1.

What is the InChIKey of (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?

The InChIKey is MTENYGSJPBMBDS-VFLDZSNKSA-N. The full InChI is InChI=1S/C40H43F2N7O7S/c1-23-20-44-32(21-43-23)34(50)45-31-13-3-2-8-16-39(41,42)18-24-19-40(24,38(53)48-57(54,55)26-14-15-26)47-35(51)33-17-25(22-49(33)37(31)52)56-36-29-11-5-4-9-27(29)28-10-6-7-12-30(28)46-36/h4-7,9-12,20-21,24-26,31,33H,2-3,8,13-19,22H2,1H3,(H,45,50)(H,47,51)(H,48,53)/t24-,25-,31+,33+,40-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?

(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide has a molecular weight of 803.89 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide is sourced from PubChem (CID 57415626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).