tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C40H56FN7O9S — CID 122614188

About tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 122614188) has the molecular formula C40H56FN7O9S and a molecular weight of 829.99 g/mol. Its IUPAC name is tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 122614188
• Molecular Formula: C40H56FN7O9S
• Molecular Weight: 829.99 g/mol
• Exact Mass: 829.38
• IUPAC Name: tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)C)C(=O)N4C3)nc(N(C)C)nc2c1
• InChI: InChI=1S/C40H56FN7O9S/c1-23-11-9-10-12-25-20-40(25,35(51)45-58(54,55)39(22-41)15-16-39)44-32(49)30-19-27(21-47(30)34(50)31(24(2)17-23)48(37(52)53)38(3,4)5)57-33-28-14-13-26(56-8)18-29(28)42-36(43-33)46(6)7/h10,12-14,18,23-25,27,30-31H,9,11,15-17,19-22H2,1-8H3,(H,44,49)(H,45,51)(H,52,53)/b12-10-/t23-,24-,25-,27-,30+,31+,40-/m1/s1
• InChIKey: MIWPTXFHNUSVFU-CJTKFKCNSA-N
• XLogP: 4.04
• TPSA: 200.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.99
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 122614188) is tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)C)C(=O)N4C3)nc(N(C)C)nc2c1.

What is the InChIKey of tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is MIWPTXFHNUSVFU-CJTKFKCNSA-N. The full InChI is InChI=1S/C40H56FN7O9S/c1-23-11-9-10-12-25-20-40(25,35(51)45-58(54,55)39(22-41)15-16-39)44-32(49)30-19-27(21-47(30)34(50)31(24(2)17-23)48(37(52)53)38(3,4)5)57-33-28-14-13-26(56-8)18-29(28)42-36(43-33)46(6)7/h10,12-14,18,23-25,27,30-31H,9,11,15-17,19-22H2,1-8H3,(H,44,49)(H,45,51)(H,52,53)/b12-10-/t23-,24-,25-,27-,30+,31+,40-/m1/s1.

What are the key properties of tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 829.99 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 122614188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).