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

C19H15N3O3 — CID 4910551

IUPAC4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESO=[N+]([O-])c1cccc(C2CC(c3ccco3)=Nc3ccccc3N2)c1
InChIInChI=1S/C19H15N3O3/c23-22(24)14-6-3-5-13(11-14)17-12-18(19-9-4-10-25-19)21-16-8-2-1-7-15(16)20-17/h1-11,17,20H,12H2
InChIKeyVNSYRYUFCWDSGV-UHFFFAOYSA-N
MW333.35 g/mol
LogP4.87
Rot. Bonds3

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

4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine (PubChem CID 4910551) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
PubChem CID4910551
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESO=[N+]([O-])c1cccc(C2CC(c3ccco3)=Nc3ccccc3N2)c1
InChIInChI=1S/C19H15N3O3/c23-22(24)14-6-3-5-13(11-14)17-12-18(19-9-4-10-25-19)21-16-8-2-1-7-15(16)20-17/h1-11,17,20H,12H2
InChIKeyVNSYRYUFCWDSGV-UHFFFAOYSA-N
XLogP4.87
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 4909989
7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one
CID 135456417
(2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 1358978
(5S,10bR)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7160039
(5R,10bS)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6555152
4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 4912392
(6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1370667
(6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40564606
(2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline
CID 71606514
2-(1,3-benzodioxol-5-yl)-4-(5-methylfuran-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 21234486
(2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 7164462
3-[(2R)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-1-methylquinolin-2-one
CID 136829145

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of 4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine (CID 4910551) is 4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for 4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine is O=[N+]([O-])c1cccc(C2CC(c3ccco3)=Nc3ccccc3N2)c1.
What is the InChIKey of 4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The InChIKey is VNSYRYUFCWDSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c23-22(24)14-6-3-5-13(11-14)17-12-18(19-9-4-10-25-19)21-16-8-2-1-7-15(16)20-17/h1-11,17,20H,12H2.
What are the key properties of 4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine has a molecular weight of 333.35 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 4910551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).