1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

C30H35FN4O2 — CID 58019020

IUPAC1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(COc2ccc(F)cc2)ccc2c(CCC3CCN(Cc4ccccn4)CC3)noc12
InChIInChI=1S/C30H35FN4O2/c1-34(2)20-28-23(21-36-26-10-8-24(31)9-11-26)7-12-27-29(33-37-30(27)28)13-6-22-14-17-35(18-15-22)19-25-5-3-4-16-32-25/h3-5,7-12,16,22H,6,13-15,17-21H2,1-2H3
InChIKeyIXQZAHGONPCQCF-UHFFFAOYSA-N
MW502.63 g/mol
LogP5.85
Rot. Bonds10

About 1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 58019020) has the molecular formula C30H35FN4O2 and a molecular weight of 502.63 g/mol. Its IUPAC name is 1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
PubChem CID58019020
Molecular FormulaC30H35FN4O2
Molecular Weight502.63 g/mol
Exact Mass502.27
IUPAC Name1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(COc2ccc(F)cc2)ccc2c(CCC3CCN(Cc4ccccn4)CC3)noc12
InChIInChI=1S/C30H35FN4O2/c1-34(2)20-28-23(21-36-26-10-8-24(31)9-11-26)7-12-27-29(33-37-30(27)28)13-6-22-14-17-35(18-15-22)19-25-5-3-4-16-32-25/h3-5,7-12,16,22H,6,13-15,17-21H2,1-2H3
InChIKeyIXQZAHGONPCQCF-UHFFFAOYSA-N
XLogP5.85
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 58019020) is 1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is CN(C)Cc1c(COc2ccc(F)cc2)ccc2c(CCC3CCN(Cc4ccccn4)CC3)noc12.
What is the InChIKey of 1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is IXQZAHGONPCQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O2/c1-34(2)20-28-23(21-36-26-10-8-24(31)9-11-26)7-12-27-29(33-37-30(27)28)13-6-22-14-17-35(18-15-22)19-25-5-3-4-16-32-25/h3-5,7-12,16,22H,6,13-15,17-21H2,1-2H3.
What are the key properties of 1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 502.63 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58019020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).