4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine

C20H16N2O3 — CID 4912392

IUPAC4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESc1coc(C2CC(c3ccc4c(c3)OCO4)=Nc3ccccc3N2)c1
InChIInChI=1S/C20H16N2O3/c1-2-5-15-14(4-1)21-16(11-17(22-15)18-6-3-9-23-18)13-7-8-19-20(10-13)25-12-24-19/h1-10,17,22H,11-12H2
InChIKeyJIMQLLMXSURHID-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.69
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine

4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine (PubChem CID 4912392) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine
PubChem CID4912392
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESc1coc(C2CC(c3ccc4c(c3)OCO4)=Nc3ccccc3N2)c1
InChIInChI=1S/C20H16N2O3/c1-2-5-15-14(4-1)21-16(11-17(22-15)18-6-3-9-23-18)13-7-8-19-20(10-13)25-12-24-19/h1-10,17,22H,11-12H2
InChIKeyJIMQLLMXSURHID-UHFFFAOYSA-N
XLogP4.69
TPSA55.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-4-(5-methylfuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 21234486
3-[(2R)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-1-methylquinolin-2-one
CID 136829145
3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole
CID 53298015
3-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
CID 136744346
(2S)-2-(furan-2-yl)-1,2,3,4-tetrahydroquinoline
CID 134957787
4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine
CID 139216661
4-[5-(furan-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-2-methylphenol
CID 135540909
4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 4909989
4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 2775717
(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6962550
2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 15995509
5-methyl-3-[4-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenyl]-1,3,4-oxadiazol-2-one
CID 11553328

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine (CID 4912392) is 4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine is c1coc(C2CC(c3ccc4c(c3)OCO4)=Nc3ccccc3N2)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine?
The InChIKey is JIMQLLMXSURHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-2-5-15-14(4-1)21-16(11-17(22-15)18-6-3-9-23-18)13-7-8-19-20(10-13)25-12-24-19/h1-10,17,22H,11-12H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine?
4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine has a molecular weight of 332.36 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 4912392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).