2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1-(2-fluorophenyl)piperazine;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane

C56H51ClF2N8O5 — CID 157409059

IUPAC2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1-(2-fluorophenyl)piperazine;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane
SMILESC1CCOC1.Fc1ccccc1N1CCNCC1.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCN(c4ccccc4F)CC3)nc21
InChIInChI=1S/C26H21FN4O2.C16H9ClN2O2.C10H13FN2.C4H8O/c27-19-7-3-4-8-21(19)31-13-11-30(12-14-31)15-22-28-20-10-9-18-23(24(20)29-22)26(33)17-6-2-1-5-16(17)25(18)32;17-7-12-18-11-6-5-10-13(14(11)19-12)16(21)9-4-2-1-3-8(9)15(10)20;11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;1-2-4-5-3-1/h1-10H,11-15H2,(H,28,29);1-6H,7H2,(H,18,19);1-4,12H,5-8H2;1-4H2
InChIKeyBOBJBEUBFNCQFG-UHFFFAOYSA-N
MW989.52 g/mol
LogP8.91
Rot. Bonds5

About 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1-(2-fluorophenyl)piperazine;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane

2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1-(2-fluorophenyl)piperazine;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane (PubChem CID 157409059) has the molecular formula C56H51ClF2N8O5 and a molecular weight of 989.52 g/mol. Its IUPAC name is 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1-(2-fluorophenyl)piperazine;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane.

Molecular Properties

Compound Name2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1-(2-fluorophenyl)piperazine;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane
PubChem CID157409059
Molecular FormulaC56H51ClF2N8O5
Molecular Weight989.52 g/mol
Exact Mass988.36
IUPAC Name2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1-(2-fluorophenyl)piperazine;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane
SMILESC1CCOC1.Fc1ccccc1N1CCNCC1.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCN(c4ccccc4F)CC3)nc21
InChIInChI=1S/C26H21FN4O2.C16H9ClN2O2.C10H13FN2.C4H8O/c27-19-7-3-4-8-21(19)31-13-11-30(12-14-31)15-22-28-20-10-9-18-23(24(20)29-22)26(33)17-6-2-1-5-16(17)25(18)32;17-7-12-18-11-6-5-10-13(14(11)19-12)16(21)9-4-2-1-3-8(9)15(10)20;11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;1-2-4-5-3-1/h1-10H,11-15H2,(H,28,29);1-6H,7H2,(H,18,19);1-4,12H,5-8H2;1-4H2
InChIKeyBOBJBEUBFNCQFG-UHFFFAOYSA-N
XLogP8.91
TPSA156.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.52
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1-(2-fluorophenyl)piperazine;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1-(2-fluorophenyl)piperazine;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane?
The IUPAC name of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1-(2-fluorophenyl)piperazine;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane (CID 157409059) is 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1-(2-fluorophenyl)piperazine;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane.
What is the SMILES notation for 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1-(2-fluorophenyl)piperazine;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane?
The canonical SMILES for 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1-(2-fluorophenyl)piperazine;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane is C1CCOC1.Fc1ccccc1N1CCNCC1.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCN(c4ccccc4F)CC3)nc21.
What is the InChIKey of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1-(2-fluorophenyl)piperazine;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane?
The InChIKey is BOBJBEUBFNCQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2.C16H9ClN2O2.C10H13FN2.C4H8O/c27-19-7-3-4-8-21(19)31-13-11-30(12-14-31)15-22-28-20-10-9-18-23(24(20)29-22)26(33)17-6-2-1-5-16(17)25(18)32;17-7-12-18-11-6-5-10-13(14(11)19-12)16(21)9-4-2-1-3-8(9)15(10)20;11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;1-2-4-5-3-1/h1-10H,11-15H2,(H,28,29);1-6H,7H2,(H,18,19);1-4,12H,5-8H2;1-4H2.
What are the key properties of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1-(2-fluorophenyl)piperazine;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane?
2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1-(2-fluorophenyl)piperazine;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane has a molecular weight of 989.52 g/mol, XLogP of 8.91, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1-(2-fluorophenyl)piperazine;2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane is sourced from PubChem (CID 157409059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).