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

C21H18N2O3 — CID 21234486

IUPAC2-(1,3-benzodioxol-5-yl)-4-(5-methylfuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESCc1ccc(C2=Nc3ccccc3NC(c3ccc4c(c3)OCO4)C2)o1
InChIInChI=1S/C21H18N2O3/c1-13-6-8-19(26-13)18-11-17(22-15-4-2-3-5-16(15)23-18)14-7-9-20-21(10-14)25-12-24-20/h2-10,17,22H,11-12H2,1H3
InChIKeyYBISSFMFFGZEGL-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.99
Rot. Bonds2

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

2-(1,3-benzodioxol-5-yl)-4-(5-methylfuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine (PubChem CID 21234486) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-(5-methylfuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-(5-methylfuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine
PubChem CID21234486
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-(5-methylfuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESCc1ccc(C2=Nc3ccccc3NC(c3ccc4c(c3)OCO4)C2)o1
InChIInChI=1S/C21H18N2O3/c1-13-6-8-19(26-13)18-11-17(22-15-4-2-3-5-16(15)23-18)14-7-9-20-21(10-14)25-12-24-20/h2-10,17,22H,11-12H2,1H3
InChIKeyYBISSFMFFGZEGL-UHFFFAOYSA-N
XLogP4.99
TPSA55.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 4912392
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97182955
4-hydroxy-6-methyl-3-[(2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136688452
4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136688451
2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 71428341
4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one
CID 136848950
(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
(6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 96544534
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
4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136835844
4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 4910551

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(5-methylfuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(5-methylfuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine (CID 21234486) is 2-(1,3-benzodioxol-5-yl)-4-(5-methylfuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-(5-methylfuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-(5-methylfuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine is Cc1ccc(C2=Nc3ccccc3NC(c3ccc4c(c3)OCO4)C2)o1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-(5-methylfuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine?
The InChIKey is YBISSFMFFGZEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-13-6-8-19(26-13)18-11-17(22-15-4-2-3-5-16(15)23-18)14-7-9-20-21(10-14)25-12-24-20/h2-10,17,22H,11-12H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-(5-methylfuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine?
2-(1,3-benzodioxol-5-yl)-4-(5-methylfuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine has a molecular weight of 346.39 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-(5-methylfuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 21234486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).