5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride

C29H37Cl2FN4O2 — CID 68924384

IUPAC5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccc(F)c(C#N)c4)CC3)noc12.Cl.Cl
InChIInChI=1S/C29H35FN4O2.2ClH/c1-33(2)18-25-28(35-19-21-3-4-21)10-7-24-27(32-36-29(24)25)9-6-20-11-13-34(14-12-20)17-22-5-8-26(30)23(15-22)16-31;;/h5,7-8,10,15,20-21H,3-4,6,9,11-14,17-19H2,1-2H3;2*1H
InChIKeyBBFUCRYOEMLWAW-UHFFFAOYSA-N
MW563.55 g/mol
LogP6.38
Rot. Bonds10

About 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride

5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride (PubChem CID 68924384) has the molecular formula C29H37Cl2FN4O2 and a molecular weight of 563.55 g/mol. Its IUPAC name is 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride.

Molecular Properties

Compound Name5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride
PubChem CID68924384
Molecular FormulaC29H37Cl2FN4O2
Molecular Weight563.55 g/mol
Exact Mass562.23
IUPAC Name5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccc(F)c(C#N)c4)CC3)noc12.Cl.Cl
InChIInChI=1S/C29H35FN4O2.2ClH/c1-33(2)18-25-28(35-19-21-3-4-21)10-7-24-27(32-36-29(24)25)9-6-20-11-13-34(14-12-20)17-22-5-8-26(30)23(15-22)16-31;;/h5,7-8,10,15,20-21H,3-4,6,9,11-14,17-19H2,1-2H3;2*1H
InChIKeyBBFUCRYOEMLWAW-UHFFFAOYSA-N
XLogP6.38
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.55
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 68916938
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 68923676
5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile
CID 58018513
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
CID 68923237
1-[6-(cyclopropylmethoxy)-3-[2-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018665
1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 87623407
1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68923436
1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68922733
2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 68917988
1-[6-(cyclopropylmethoxy)-3-[2-[1-(oxolan-3-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68919637
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclohexan-1-ol
CID 58018354
1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018737

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride?
The IUPAC name of 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride (CID 68924384) is 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride.
What is the SMILES notation for 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride?
The canonical SMILES for 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccc(F)c(C#N)c4)CC3)noc12.Cl.Cl.
What is the InChIKey of 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride?
The InChIKey is BBFUCRYOEMLWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O2.2ClH/c1-33(2)18-25-28(35-19-21-3-4-21)10-7-24-27(32-36-29(24)25)9-6-20-11-13-34(14-12-20)17-22-5-8-26(30)23(15-22)16-31;;/h5,7-8,10,15,20-21H,3-4,6,9,11-14,17-19H2,1-2H3;2*1H.
What are the key properties of 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride?
5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride has a molecular weight of 563.55 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride is sourced from PubChem (CID 68924384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).