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

C24H28FN3O5 — CID 15300990

IUPAC3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(3,4-dimethoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1OC
InChIInChI=1S/C24H28FN3O5/c1-30-20-7-5-18(15-22(20)31-2)26-24(29)32-13-3-10-28-11-8-16(9-12-28)23-19-6-4-17(25)14-21(19)33-27-23/h4-7,14-16H,3,8-13H2,1-2H3,(H,26,29)
InChIKeyRVTZQECVQOHTPP-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.80
Rot. Bonds8

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

3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(3,4-dimethoxyphenyl)carbamate (PubChem CID 15300990) has the molecular formula C24H28FN3O5 and a molecular weight of 457.50 g/mol. Its IUPAC name is 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(3,4-dimethoxyphenyl)carbamate.

Molecular Properties

Compound Name3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(3,4-dimethoxyphenyl)carbamate
PubChem CID15300990
Molecular FormulaC24H28FN3O5
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(3,4-dimethoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1OC
InChIInChI=1S/C24H28FN3O5/c1-30-20-7-5-18(15-22(20)31-2)26-24(29)32-13-3-10-28-11-8-16(9-12-28)23-19-6-4-17(25)14-21(19)33-27-23/h4-7,14-16H,3,8-13H2,1-2H3,(H,26,29)
InChIKeyRVTZQECVQOHTPP-UHFFFAOYSA-N
XLogP4.80
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(3,4-dimethoxyphenyl)carbamate?
The IUPAC name of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(3,4-dimethoxyphenyl)carbamate (CID 15300990) is 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(3,4-dimethoxyphenyl)carbamate.
What is the SMILES notation for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(3,4-dimethoxyphenyl)carbamate?
The canonical SMILES for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(3,4-dimethoxyphenyl)carbamate is COc1ccc(NC(=O)OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1OC.
What is the InChIKey of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(3,4-dimethoxyphenyl)carbamate?
The InChIKey is RVTZQECVQOHTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O5/c1-30-20-7-5-18(15-22(20)31-2)26-24(29)32-13-3-10-28-11-8-16(9-12-28)23-19-6-4-17(25)14-21(19)33-27-23/h4-7,14-16H,3,8-13H2,1-2H3,(H,26,29).
What are the key properties of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(3,4-dimethoxyphenyl)carbamate?
3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(3,4-dimethoxyphenyl)carbamate has a molecular weight of 457.50 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(3,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 15300990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).