N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide

C21H23BrFN3O4 — CID 43066891

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C21H23BrFN3O4/c1-2-3-16(26-21(28)24-12-13-4-6-14(23)7-5-13)20(27)25-17-11-19-18(10-15(17)22)29-8-9-30-19/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H,25,27)(H2,24,26,28)
InChIKeyKIBSFXMTTSZMOC-UHFFFAOYSA-N
MW480.33 g/mol
LogP3.97
Rot. Bonds7

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide (PubChem CID 43066891) has the molecular formula C21H23BrFN3O4 and a molecular weight of 480.33 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
PubChem CID43066891
Molecular FormulaC21H23BrFN3O4
Molecular Weight480.33 g/mol
Exact Mass479.09
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C21H23BrFN3O4/c1-2-3-16(26-21(28)24-12-13-4-6-14(23)7-5-13)20(27)25-17-11-19-18(10-15(17)22)29-8-9-30-19/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H,25,27)(H2,24,26,28)
InChIKeyKIBSFXMTTSZMOC-UHFFFAOYSA-N
XLogP3.97
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.33
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide (CID 43066891) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide is CCCC(NC(=O)NCc1ccc(F)cc1)C(=O)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide?
The InChIKey is KIBSFXMTTSZMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O4/c1-2-3-16(26-21(28)24-12-13-4-6-14(23)7-5-13)20(27)25-17-11-19-18(10-15(17)22)29-8-9-30-19/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H,25,27)(H2,24,26,28).
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide has a molecular weight of 480.33 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide is sourced from PubChem (CID 43066891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).