6-[3-[[(1-ethylpyrrolidin-2-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-4-fluorophenyl]-3H-1,3-benzoxazol-2-one

C28H29F2N3O2 — CID 68747542

IUPAC6-[3-[[(1-ethylpyrrolidin-2-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-4-fluorophenyl]-3H-1,3-benzoxazol-2-one
SMILESCCN1CCCC1CN(Cc1ccc(F)cc1)Cc1cc(-c2ccc3[nH]c(=O)oc3c2)ccc1F
InChIInChI=1S/C28H29F2N3O2/c1-2-33-13-3-4-24(33)18-32(16-19-5-9-23(29)10-6-19)17-22-14-20(7-11-25(22)30)21-8-12-26-27(15-21)35-28(34)31-26/h5-12,14-15,24H,2-4,13,16-18H2,1H3,(H,31,34)
InChIKeyJGQFJJQFZBAXHT-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.55
Rot. Bonds8

About 6-[3-[[(1-ethylpyrrolidin-2-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-4-fluorophenyl]-3H-1,3-benzoxazol-2-one

6-[3-[[(1-ethylpyrrolidin-2-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-4-fluorophenyl]-3H-1,3-benzoxazol-2-one (PubChem CID 68747542) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 6-[3-[[(1-ethylpyrrolidin-2-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-4-fluorophenyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[3-[[(1-ethylpyrrolidin-2-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-4-fluorophenyl]-3H-1,3-benzoxazol-2-one
PubChem CID68747542
Molecular FormulaC28H29F2N3O2
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name6-[3-[[(1-ethylpyrrolidin-2-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-4-fluorophenyl]-3H-1,3-benzoxazol-2-one
SMILESCCN1CCCC1CN(Cc1ccc(F)cc1)Cc1cc(-c2ccc3[nH]c(=O)oc3c2)ccc1F
InChIInChI=1S/C28H29F2N3O2/c1-2-33-13-3-4-24(33)18-32(16-19-5-9-23(29)10-6-19)17-22-14-20(7-11-25(22)30)21-8-12-26-27(15-21)35-28(34)31-26/h5-12,14-15,24H,2-4,13,16-18H2,1H3,(H,31,34)
InChIKeyJGQFJJQFZBAXHT-UHFFFAOYSA-N
XLogP5.55
TPSA52.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 4889482
3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid
CID 79311848
N-benzyl-1-[(2R)-1-ethylpyrrolidin-2-yl]-N-(pyridin-4-ylmethyl)methanamine
CID 51631520
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
CID 3195061
5-[[[(2R)-1-ethylpyrrolidin-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 51595226
N-[(2-chlorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 46961800
N-[(2-chlorophenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]-N-(pyridin-4-ylmethyl)methanamine
CID 51623399
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 51627868
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 115761462
N-[[5-(2H-benzotriazol-5-yl)-2-fluorophenyl]methyl]-N-[(4-fluorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine;trihydrochloride
CID 68747694
N-[[4-(aminomethyl)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)-N-methylmethanamine
CID 79303419
N-[[2-(aminomethyl)-4-fluorophenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)-N-methylmethanamine
CID 79303973

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(1-ethylpyrrolidin-2-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-4-fluorophenyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[3-[[(1-ethylpyrrolidin-2-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-4-fluorophenyl]-3H-1,3-benzoxazol-2-one (CID 68747542) is 6-[3-[[(1-ethylpyrrolidin-2-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-4-fluorophenyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[3-[[(1-ethylpyrrolidin-2-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-4-fluorophenyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[3-[[(1-ethylpyrrolidin-2-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-4-fluorophenyl]-3H-1,3-benzoxazol-2-one is CCN1CCCC1CN(Cc1ccc(F)cc1)Cc1cc(-c2ccc3[nH]c(=O)oc3c2)ccc1F.
What is the InChIKey of 6-[3-[[(1-ethylpyrrolidin-2-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-4-fluorophenyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is JGQFJJQFZBAXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-2-33-13-3-4-24(33)18-32(16-19-5-9-23(29)10-6-19)17-22-14-20(7-11-25(22)30)21-8-12-26-27(15-21)35-28(34)31-26/h5-12,14-15,24H,2-4,13,16-18H2,1H3,(H,31,34).
What are the key properties of 6-[3-[[(1-ethylpyrrolidin-2-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-4-fluorophenyl]-3H-1,3-benzoxazol-2-one?
6-[3-[[(1-ethylpyrrolidin-2-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-4-fluorophenyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 477.56 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(1-ethylpyrrolidin-2-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-4-fluorophenyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 68747542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).