5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one

C23H21FN2O3S — CID 20970905

IUPAC5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESCc1cccc(CN2CC(=O)N(Cc3cccc(F)c3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C23H21FN2O3S/c1-17-6-4-7-18(12-17)14-25-16-23(27)26(15-19-8-5-9-20(24)13-19)21-10-2-3-11-22(21)30(25,28)29/h2-13H,14-16H2,1H3
InChIKeyDQCXMHDZNLJJGJ-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.87
Rot. Bonds4

About 5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one

5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one (PubChem CID 20970905) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
PubChem CID20970905
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESCc1cccc(CN2CC(=O)N(Cc3cccc(F)c3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C23H21FN2O3S/c1-17-6-4-7-18(12-17)14-25-16-23(27)26(15-19-8-5-9-20(24)13-19)21-10-2-3-11-22(21)30(25,28)29/h2-13H,14-16H2,1H3
InChIKeyDQCXMHDZNLJJGJ-UHFFFAOYSA-N
XLogP3.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylphenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one
CID 20970960
5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one
CID 46375403
2-[(3-bromophenyl)methyl]-5-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
CID 20970949
5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
CID 20970942
4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507352
5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 20890408
2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154831417
2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 16876023
1-[(3-fluorophenyl)methyl]aziridin-2-one
CID 88919956
2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2952737
1-[(3-methylphenyl)methyl]-3-nitroso-3H-indol-2-one
CID 91934419
(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one (CID 20970905) is 5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one is Cc1cccc(CN2CC(=O)N(Cc3cccc(F)c3)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The InChIKey is DQCXMHDZNLJJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c1-17-6-4-7-18(12-17)14-25-16-23(27)26(15-19-8-5-9-20(24)13-19)21-10-2-3-11-22(21)30(25,28)29/h2-13H,14-16H2,1H3.
What are the key properties of 5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one has a molecular weight of 424.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one is sourced from PubChem (CID 20970905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).