(Z)-3-[[3,3-dibutyl-7-(dimethylamino)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

C35H44FN3O6S — CID 146268830

About (Z)-3-[[3,3-dibutyl-7-(dimethylamino)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

(Z)-3-[[3,3-dibutyl-7-(dimethylamino)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146268830) has the molecular formula C35H44FN3O6S and a molecular weight of 653.82 g/mol. Its IUPAC name is (Z)-3-[[3,3-dibutyl-7-(dimethylamino)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[[3,3-dibutyl-7-(dimethylamino)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
• PubChem CID: 146268830
• Molecular Formula: C35H44FN3O6S
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.29
• IUPAC Name: (Z)-3-[[3,3-dibutyl-7-(dimethylamino)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
• SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(N(C)C)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)N1Cc1ccc(OC)cc1
• InChI: InChI=1S/C35H44FN3O6S/c1-6-8-19-35(20-9-7-2)25-38(27-13-11-10-12-14-27)31-21-30(37(3)4)32(45-24-29(36)34(40)41)22-33(31)46(42,43)39(35)23-26-15-17-28(44-5)18-16-26/h10-18,21-22,24H,6-9,19-20,23,25H2,1-5H3,(H,40,41)/b29-24-
• InChIKey: JUSQNQPKCSDBQK-OLFWJLLRSA-N
• XLogP: 7.50
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[3,3-dibutyl-7-(dimethylamino)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?

The IUPAC name of (Z)-3-[[3,3-dibutyl-7-(dimethylamino)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (CID 146268830) is (Z)-3-[[3,3-dibutyl-7-(dimethylamino)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[[3,3-dibutyl-7-(dimethylamino)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?

The canonical SMILES for (Z)-3-[[3,3-dibutyl-7-(dimethylamino)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(N(C)C)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)N1Cc1ccc(OC)cc1.

What is the InChIKey of (Z)-3-[[3,3-dibutyl-7-(dimethylamino)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?

The InChIKey is JUSQNQPKCSDBQK-OLFWJLLRSA-N. The full InChI is InChI=1S/C35H44FN3O6S/c1-6-8-19-35(20-9-7-2)25-38(27-13-11-10-12-14-27)31-21-30(37(3)4)32(45-24-29(36)34(40)41)22-33(31)46(42,43)39(35)23-26-15-17-28(44-5)18-16-26/h10-18,21-22,24H,6-9,19-20,23,25H2,1-5H3,(H,40,41)/b29-24-.

What are the key properties of (Z)-3-[[3,3-dibutyl-7-(dimethylamino)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?

(Z)-3-[[3,3-dibutyl-7-(dimethylamino)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 653.82 g/mol, XLogP of 7.50, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[[3,3-dibutyl-7-(dimethylamino)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146268830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).