2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(3,4-dimethoxyphenyl)carbamate

C23H26FN3O5 — CID 15300991

IUPAC2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(3,4-dimethoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)OCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1OC
InChIInChI=1S/C23H26FN3O5/c1-29-19-6-4-17(14-21(19)30-2)25-23(28)31-12-11-27-9-7-15(8-10-27)22-18-5-3-16(24)13-20(18)32-26-22/h3-6,13-15H,7-12H2,1-2H3,(H,25,28)
InChIKeyRMYYOJCAOZFNAH-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.41
Rot. Bonds7

About 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(3,4-dimethoxyphenyl)carbamate

2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(3,4-dimethoxyphenyl)carbamate (PubChem CID 15300991) has the molecular formula C23H26FN3O5 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(3,4-dimethoxyphenyl)carbamate.

Molecular Properties

Compound Name2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(3,4-dimethoxyphenyl)carbamate
PubChem CID15300991
Molecular FormulaC23H26FN3O5
Molecular Weight443.48 g/mol
Exact Mass443.19
IUPAC Name2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(3,4-dimethoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)OCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1OC
InChIInChI=1S/C23H26FN3O5/c1-29-19-6-4-17(14-21(19)30-2)25-23(28)31-12-11-27-9-7-15(8-10-27)22-18-5-3-16(24)13-20(18)32-26-22/h3-6,13-15H,7-12H2,1-2H3,(H,25,28)
InChIKeyRMYYOJCAOZFNAH-UHFFFAOYSA-N
XLogP4.41
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(3,4-dimethoxyphenyl)carbamate?
The IUPAC name of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(3,4-dimethoxyphenyl)carbamate (CID 15300991) is 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(3,4-dimethoxyphenyl)carbamate.
What is the SMILES notation for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(3,4-dimethoxyphenyl)carbamate?
The canonical SMILES for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(3,4-dimethoxyphenyl)carbamate is COc1ccc(NC(=O)OCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1OC.
What is the InChIKey of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(3,4-dimethoxyphenyl)carbamate?
The InChIKey is RMYYOJCAOZFNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5/c1-29-19-6-4-17(14-21(19)30-2)25-23(28)31-12-11-27-9-7-15(8-10-27)22-18-5-3-16(24)13-20(18)32-26-22/h3-6,13-15H,7-12H2,1-2H3,(H,25,28).
What are the key properties of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(3,4-dimethoxyphenyl)carbamate?
2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(3,4-dimethoxyphenyl)carbamate has a molecular weight of 443.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(3,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 15300991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).