N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide

C28H20FN3O5 — CID 53300351

IUPACN-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
SMILESO=C1Nc2ccccc2NC(c2ccc3c(c2)OCO3)=C1N(Cc1ccc(F)cc1)C(=O)c1ccco1
InChIInChI=1S/C28H20FN3O5/c29-19-10-7-17(8-11-19)15-32(28(34)23-6-3-13-35-23)26-25(18-9-12-22-24(14-18)37-16-36-22)30-20-4-1-2-5-21(20)31-27(26)33/h1-14,30H,15-16H2,(H,31,33)
InChIKeyLZJULIFDKDEECV-UHFFFAOYSA-N
MW497.48 g/mol
LogP5.22
Rot. Bonds5

About N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide

N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide (PubChem CID 53300351) has the molecular formula C28H20FN3O5 and a molecular weight of 497.48 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
PubChem CID53300351
Molecular FormulaC28H20FN3O5
Molecular Weight497.48 g/mol
Exact Mass497.14
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
SMILESO=C1Nc2ccccc2NC(c2ccc3c(c2)OCO3)=C1N(Cc1ccc(F)cc1)C(=O)c1ccco1
InChIInChI=1S/C28H20FN3O5/c29-19-10-7-17(8-11-19)15-32(28(34)23-6-3-13-35-23)26-25(18-9-12-22-24(14-18)37-16-36-22)30-20-4-1-2-5-21(20)31-27(26)33/h1-14,30H,15-16H2,(H,31,33)
InChIKeyLZJULIFDKDEECV-UHFFFAOYSA-N
XLogP5.22
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)acetamide
CID 56781359
N-(1,3-benzodioxol-5-ylmethylcarbamoyl)furan-2-carboxamide
CID 110866090
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide
CID 46056381
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780
N-[(4-fluorophenyl)methyl]-N-[4-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]furan-2-carboxamide
CID 46052356
N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 46270593
N-[(4-fluorophenyl)methyl]-N-[4-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]furan-2-carboxamide
CID 46052353
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133215162
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
2-[3-[benzyl(furan-2-carbonyl)amino]phenyl]acetic acid
CID 42859169
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide
CID 99804713
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
CID 42723712

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide (CID 53300351) is N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide is O=C1Nc2ccccc2NC(c2ccc3c(c2)OCO3)=C1N(Cc1ccc(F)cc1)C(=O)c1ccco1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide?
The InChIKey is LZJULIFDKDEECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN3O5/c29-19-10-7-17(8-11-19)15-32(28(34)23-6-3-13-35-23)26-25(18-9-12-22-24(14-18)37-16-36-22)30-20-4-1-2-5-21(20)31-27(26)33/h1-14,30H,15-16H2,(H,31,33).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide?
N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide has a molecular weight of 497.48 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-2-oxo-1,5-dihydro-1,5-benzodiazepin-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide is sourced from PubChem (CID 53300351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).