1-[6-(cyclopropylmethoxy)-3-[2-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

C27H35FN4O2 — CID 58018665

IUPAC1-[6-(cyclopropylmethoxy)-3-[2-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ncccc4F)CC3)noc12
InChIInChI=1S/C27H35FN4O2/c1-31(2)16-22-26(33-18-20-5-6-20)10-8-21-24(30-34-27(21)22)9-7-19-11-14-32(15-12-19)17-25-23(28)4-3-13-29-25/h3-4,8,10,13,19-20H,5-7,9,11-12,14-18H2,1-2H3
InChIKeyDECAADOPTBWPPO-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.06
Rot. Bonds10

About 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

1-[6-(cyclopropylmethoxy)-3-[2-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 58018665) has the molecular formula C27H35FN4O2 and a molecular weight of 466.60 g/mol. Its IUPAC name is 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[6-(cyclopropylmethoxy)-3-[2-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
PubChem CID58018665
Molecular FormulaC27H35FN4O2
Molecular Weight466.60 g/mol
Exact Mass466.27
IUPAC Name1-[6-(cyclopropylmethoxy)-3-[2-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ncccc4F)CC3)noc12
InChIInChI=1S/C27H35FN4O2/c1-31(2)16-22-26(33-18-20-5-6-20)10-8-21-24(30-34-27(21)22)9-7-19-11-14-32(15-12-19)17-25-23(28)4-3-13-29-25/h3-4,8,10,13,19-20H,5-7,9,11-12,14-18H2,1-2H3
InChIKeyDECAADOPTBWPPO-UHFFFAOYSA-N
XLogP5.06
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of 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) is 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ncccc4F)CC3)noc12.
What is the InChIKey of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is DECAADOPTBWPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O2/c1-31(2)16-22-26(33-18-20-5-6-20)10-8-21-24(30-34-27(21)22)9-7-19-11-14-32(15-12-19)17-25-23(28)4-3-13-29-25/h3-4,8,10,13,19-20H,5-7,9,11-12,14-18H2,1-2H3.
What are the key properties of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
1-[6-(cyclopropylmethoxy)-3-[2-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 466.60 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58018665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).