(1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C36H40FN3O6S2 — CID 123777366

About (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123777366) has the molecular formula C36H40FN3O6S2 and a molecular weight of 693.86 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 123777366
• Molecular Formula: C36H40FN3O6S2
• Molecular Weight: 693.86 g/mol
• Exact Mass: 693.23
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C1C[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](Cc2ccc(F)cc2)C(=O)N2C[C@H](Oc3nc4ccccc4s3)C[C@@H]12
• InChI: InChI=1S/C36H40FN3O6S2/c37-26-14-12-23(13-15-26)18-24-8-4-2-1-3-5-9-25-20-36(25,34(43)39-48(44,45)28-16-17-28)21-31(41)30-19-27(22-40(30)33(24)42)46-35-38-29-10-6-7-11-32(29)47-35/h5-7,9-15,24-25,27-28,30H,1-4,8,16-22H2,(H,39,43)/b9-5-/t24-,25-,27-,30+,36-/m1/s1
• InChIKey: CKGGDBGTJOMWEC-XEQKRARXSA-N
• XLogP: 5.74
• TPSA: 122.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.86
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
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,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123777366) is (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1C[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](Cc2ccc(F)cc2)C(=O)N2C[C@H](Oc3nc4ccccc4s3)C[C@@H]12.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is CKGGDBGTJOMWEC-XEQKRARXSA-N. The full InChI is InChI=1S/C36H40FN3O6S2/c37-26-14-12-23(13-15-26)18-24-8-4-2-1-3-5-9-25-20-36(25,34(43)39-48(44,45)28-16-17-28)21-31(41)30-19-27(22-40(30)33(24)42)46-35-38-29-10-6-7-11-32(29)47-35/h5-7,9-15,24-25,27-28,30H,1-4,8,16-22H2,(H,39,43)/b9-5-/t24-,25-,27-,30+,36-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 693.86 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123777366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).