9-(4-fluorophenyl)-6-(5-nitrofuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C23H18FN3O4 — CID 3144302

IUPAC9-(4-fluorophenyl)-6-(5-nitrofuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccc([N+](=O)[O-])o1)Nc1ccccc1N2
InChIInChI=1S/C23H18FN3O4/c24-15-7-5-13(6-8-15)14-11-18-22(19(28)12-14)23(20-9-10-21(31-20)27(29)30)26-17-4-2-1-3-16(17)25-18/h1-10,14,23,25-26H,11-12H2
InChIKeyZYMCLTCVNSEGKS-UHFFFAOYSA-N
MW419.41 g/mol
LogP5.31
Rot. Bonds3

About 9-(4-fluorophenyl)-6-(5-nitrofuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(4-fluorophenyl)-6-(5-nitrofuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3144302) has the molecular formula C23H18FN3O4 and a molecular weight of 419.41 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-6-(5-nitrofuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-fluorophenyl)-6-(5-nitrofuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID3144302
Molecular FormulaC23H18FN3O4
Molecular Weight419.41 g/mol
Exact Mass419.13
IUPAC Name9-(4-fluorophenyl)-6-(5-nitrofuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccc([N+](=O)[O-])o1)Nc1ccccc1N2
InChIInChI=1S/C23H18FN3O4/c24-15-7-5-13(6-8-15)14-11-18-22(19(28)12-14)23(20-9-10-21(31-20)27(29)30)26-17-4-2-1-3-16(17)25-18/h1-10,14,23,25-26H,11-12H2
InChIKeyZYMCLTCVNSEGKS-UHFFFAOYSA-N
XLogP5.31
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.41
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-6-(5-nitrofuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-fluorophenyl)-6-(5-nitrofuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3144302) is 9-(4-fluorophenyl)-6-(5-nitrofuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-fluorophenyl)-6-(5-nitrofuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-fluorophenyl)-6-(5-nitrofuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccc([N+](=O)[O-])o1)Nc1ccccc1N2.
What is the InChIKey of 9-(4-fluorophenyl)-6-(5-nitrofuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ZYMCLTCVNSEGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4/c24-15-7-5-13(6-8-15)14-11-18-22(19(28)12-14)23(20-9-10-21(31-20)27(29)30)26-17-4-2-1-3-16(17)25-18/h1-10,14,23,25-26H,11-12H2.
What are the key properties of 9-(4-fluorophenyl)-6-(5-nitrofuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(4-fluorophenyl)-6-(5-nitrofuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 419.41 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-6-(5-nitrofuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3144302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).