N-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide

C21H18FN3O4S — CID 154613111

IUPACN-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
SMILESO=C(NCCCc1ccc(F)cc1)c1ccc2c(c1)NC(=O)c1cccn1S2(=O)=O
InChIInChI=1S/C21H18FN3O4S/c22-16-8-5-14(6-9-16)3-1-11-23-20(26)15-7-10-19-17(13-15)24-21(27)18-4-2-12-25(18)30(19,28)29/h2,4-10,12-13H,1,3,11H2,(H,23,26)(H,24,27)
InChIKeyDVGPPQKIZMUDMU-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.79
Rot. Bonds5

About N-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide

N-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide (PubChem CID 154613111) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
PubChem CID154613111
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC NameN-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
SMILESO=C(NCCCc1ccc(F)cc1)c1ccc2c(c1)NC(=O)c1cccn1S2(=O)=O
InChIInChI=1S/C21H18FN3O4S/c22-16-8-5-14(6-9-16)3-1-11-23-20(26)15-7-10-19-17(13-15)24-21(27)18-4-2-12-25(18)30(19,28)29/h2,4-10,12-13H,1,3,11H2,(H,23,26)(H,24,27)
InChIKeyDVGPPQKIZMUDMU-UHFFFAOYSA-N
XLogP2.79
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 147810059
N-[2-[(2S)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 158368856
N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 146765901
N-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 154613103
N-[3-(4-fluorophenyl)propyl]-3,4-dimethylbenzamide
CID 100670175
N-[(4-fluorophenyl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 123598148
N-[[4-(4-fluorophenyl)phenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140910741
N-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide
CID 176943782
N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 154613128
N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide
CID 110288748
N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 110766727
N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-methyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-1,4-dioxan-2-yl]ethyl]-2-methyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 159762219

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The IUPAC name of N-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide (CID 154613111) is N-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide is O=C(NCCCc1ccc(F)cc1)c1ccc2c(c1)NC(=O)c1cccn1S2(=O)=O.
What is the InChIKey of N-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The InChIKey is DVGPPQKIZMUDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c22-16-8-5-14(6-9-16)3-1-11-23-20(26)15-7-10-19-17(13-15)24-21(27)18-4-2-12-25(18)30(19,28)29/h2,4-10,12-13H,1,3,11H2,(H,23,26)(H,24,27).
What are the key properties of N-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
N-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide is sourced from PubChem (CID 154613111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).