2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione

C35H29Cl2F2N5O6 — CID 67392359

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione
SMILESCN(CCCNC1=CC(=O)c2nc(Cc3c(F)cccc3Cl)oc2C1=O)CCCNC1=CC(=O)c2nc(Cc3c(F)cccc3Cl)oc2C1=O
InChIInChI=1S/C35H29Cl2F2N5O6/c1-44(12-4-10-40-24-16-26(45)30-34(32(24)47)49-28(42-30)14-18-20(36)6-2-8-22(18)38)13-5-11-41-25-17-27(46)31-35(33(25)48)50-29(43-31)15-19-21(37)7-3-9-23(19)39/h2-3,6-9,16-17,40-41H,4-5,10-15H2,1H3
InChIKeyIVPNYASZRIKMRV-UHFFFAOYSA-N
MW724.55 g/mol
LogP5.55
Rot. Bonds14

About 2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione

2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione (PubChem CID 67392359) has the molecular formula C35H29Cl2F2N5O6 and a molecular weight of 724.55 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione
PubChem CID67392359
Molecular FormulaC35H29Cl2F2N5O6
Molecular Weight724.55 g/mol
Exact Mass723.15
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione
SMILESCN(CCCNC1=CC(=O)c2nc(Cc3c(F)cccc3Cl)oc2C1=O)CCCNC1=CC(=O)c2nc(Cc3c(F)cccc3Cl)oc2C1=O
InChIInChI=1S/C35H29Cl2F2N5O6/c1-44(12-4-10-40-24-16-26(45)30-34(32(24)47)49-28(42-30)14-18-20(36)6-2-8-22(18)38)13-5-11-41-25-17-27(46)31-35(33(25)48)50-29(43-31)15-19-21(37)7-3-9-23(19)39/h2-3,6-9,16-17,40-41H,4-5,10-15H2,1H3
InChIKeyIVPNYASZRIKMRV-UHFFFAOYSA-N
XLogP5.55
TPSA147.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.55
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione with MolForge

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Related Compounds

2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
CID 69220579
2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione
CID 69221584
2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione
CID 67210869
N'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-methyl-N-propylethane-1,2-diamine
CID 113409083
6-[2-(dimethylamino)ethylamino]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazole-4,7-dione
CID 68958711
N-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342950
2-bromo-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole
CID 114771095
2-(2-chloro-6-fluorophenyl)-N-[3-(dimethylamino)propyl]acetamide
CID 132964109
N'-[(2,6-dichlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374397
7-chloro-6-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidine
CID 82274553
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 63022131
1-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methylhydrazine
CID 82282557

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione (CID 67392359) is 2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione is CN(CCCNC1=CC(=O)c2nc(Cc3c(F)cccc3Cl)oc2C1=O)CCCNC1=CC(=O)c2nc(Cc3c(F)cccc3Cl)oc2C1=O.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione?
The InChIKey is IVPNYASZRIKMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29Cl2F2N5O6/c1-44(12-4-10-40-24-16-26(45)30-34(32(24)47)49-28(42-30)14-18-20(36)6-2-8-22(18)38)13-5-11-41-25-17-27(46)31-35(33(25)48)50-29(43-31)15-19-21(37)7-3-9-23(19)39/h2-3,6-9,16-17,40-41H,4-5,10-15H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione?
2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione has a molecular weight of 724.55 g/mol, XLogP of 5.55, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 67392359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).