N,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine

C43H33F2N3O2 — CID 59929233

IUPACN,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine
SMILESCCN(CC)c1cc2oc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7nc8cc(F)c(C)cc8o7)cc6)cc5)cc4)cc3)nc2cc1F
InChIInChI=1S/C43H33F2N3O2/c1-4-48(5-2)39-25-41-38(24-36(39)45)47-43(50-41)34-20-16-32(17-21-34)30-12-8-28(9-13-30)27-6-10-29(11-7-27)31-14-18-33(19-15-31)42-46-37-23-35(44)26(3)22-40(37)49-42/h6-25H,4-5H2,1-3H3
InChIKeyHGSPDAAPDPMREE-UHFFFAOYSA-N
MW661.75 g/mol
LogP11.74
Rot. Bonds8

About N,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine

N,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine (PubChem CID 59929233) has the molecular formula C43H33F2N3O2 and a molecular weight of 661.75 g/mol. Its IUPAC name is N,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound NameN,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine
PubChem CID59929233
Molecular FormulaC43H33F2N3O2
Molecular Weight661.75 g/mol
Exact Mass661.25
IUPAC NameN,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine
SMILESCCN(CC)c1cc2oc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7nc8cc(F)c(C)cc8o7)cc6)cc5)cc4)cc3)nc2cc1F
InChIInChI=1S/C43H33F2N3O2/c1-4-48(5-2)39-25-41-38(24-36(39)45)47-43(50-41)34-20-16-32(17-21-34)30-12-8-28(9-13-30)27-6-10-29(11-7-27)31-14-18-33(19-15-31)42-46-37-23-35(44)26(3)22-40(37)49-42/h6-25H,4-5H2,1-3H3
InChIKeyHGSPDAAPDPMREE-UHFFFAOYSA-N
XLogP11.74
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.75
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine with MolForge

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Launch Full Analysis

Related Compounds

4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25212067
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25212068
2-fluoro-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-4-piperazin-1-ylbenzamide
CID 90468803
N-[4-(6-acetamido-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 831341
Fdl169
CID 86298861
2-(2-fluorobenzyl)-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 24794183
N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-4-methylbenzamide
CID 44581224
N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-3-methylbenzamide
CID 44581225
N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]benzamide
CID 44581249
N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-2-methylbenzamide
CID 44581250
N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-4-iodobenzamide
CID 44581274
2-(2-Fluorobenzyl)-6-(1-pyrrolidinylcarbonyl)-1,3-benzoxazole
CID 24794016

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine?
The IUPAC name of N,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine (CID 59929233) is N,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for N,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for N,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine is CCN(CC)c1cc2oc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7nc8cc(F)c(C)cc8o7)cc6)cc5)cc4)cc3)nc2cc1F.
What is the InChIKey of N,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine?
The InChIKey is HGSPDAAPDPMREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33F2N3O2/c1-4-48(5-2)39-25-41-38(24-36(39)45)47-43(50-41)34-20-16-32(17-21-34)30-12-8-28(9-13-30)27-6-10-29(11-7-27)31-14-18-33(19-15-31)42-46-37-23-35(44)26(3)22-40(37)49-42/h6-25H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine?
N,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine has a molecular weight of 661.75 g/mol, XLogP of 11.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 59929233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).