3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole

C22H21ClFN3O2 — CID 13078386

IUPAC3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3CCC(c4noc5cc(Cl)ccc45)CC3)noc2c1
InChIInChI=1S/C22H21ClFN3O2/c23-15-3-5-18-20(12-15)29-26-22(18)14-7-10-27(11-8-14)9-1-2-19-17-6-4-16(24)13-21(17)28-25-19/h3-6,12-14H,1-2,7-11H2
InChIKeyDXPMTMYUYCIASC-UHFFFAOYSA-N
MW413.88 g/mol
LogP5.57
Rot. Bonds5

About 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole

3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole (PubChem CID 13078386) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
PubChem CID13078386
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3CCC(c4noc5cc(Cl)ccc45)CC3)noc2c1
InChIInChI=1S/C22H21ClFN3O2/c23-15-3-5-18-20(12-15)29-26-22(18)14-7-10-27(11-8-14)9-1-2-19-17-6-4-16(24)13-21(17)28-25-19/h3-6,12-14H,1-2,7-11H2
InChIKeyDXPMTMYUYCIASC-UHFFFAOYSA-N
XLogP5.57
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole (CID 13078386) is 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole is Fc1ccc2c(CCCN3CCC(c4noc5cc(Cl)ccc45)CC3)noc2c1.
What is the InChIKey of 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
The InChIKey is DXPMTMYUYCIASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c23-15-3-5-18-20(12-15)29-26-22(18)14-7-10-27(11-8-14)9-1-2-19-17-6-4-16(24)13-21(17)28-25-19/h3-6,12-14H,1-2,7-11H2.
What are the key properties of 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole?
3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole has a molecular weight of 413.88 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 13078386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).