[3-[(4-fluorophenyl)methoxy]-5-heptan-4-yloxy-2-pyridinyl] N-(2-aminoacetyl)carbamate

C22H28FN3O5 — CID 67690946

IUPAC[3-[(4-fluorophenyl)methoxy]-5-heptan-4-yloxy-2-pyridinyl] N-(2-aminoacetyl)carbamate
SMILESCCCC(CCC)Oc1cnc(OC(=O)NC(=O)CN)c(OCc2ccc(F)cc2)c1
InChIInChI=1S/C22H28FN3O5/c1-3-5-17(6-4-2)30-18-11-19(29-14-15-7-9-16(23)10-8-15)21(25-13-18)31-22(28)26-20(27)12-24/h7-11,13,17H,3-6,12,14,24H2,1-2H3,(H,26,27,28)
InChIKeyKXJKCKBFZSTEPN-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.72
Rot. Bonds11

About [3-[(4-fluorophenyl)methoxy]-5-heptan-4-yloxy-2-pyridinyl] N-(2-aminoacetyl)carbamate

[3-[(4-fluorophenyl)methoxy]-5-heptan-4-yloxy-2-pyridinyl] N-(2-aminoacetyl)carbamate (PubChem CID 67690946) has the molecular formula C22H28FN3O5 and a molecular weight of 433.48 g/mol. Its IUPAC name is [3-[(4-fluorophenyl)methoxy]-5-heptan-4-yloxy-2-pyridinyl] N-(2-aminoacetyl)carbamate.

Molecular Properties

Compound Name[3-[(4-fluorophenyl)methoxy]-5-heptan-4-yloxy-2-pyridinyl] N-(2-aminoacetyl)carbamate
PubChem CID67690946
Molecular FormulaC22H28FN3O5
Molecular Weight433.48 g/mol
Exact Mass433.20
IUPAC Name[3-[(4-fluorophenyl)methoxy]-5-heptan-4-yloxy-2-pyridinyl] N-(2-aminoacetyl)carbamate
SMILESCCCC(CCC)Oc1cnc(OC(=O)NC(=O)CN)c(OCc2ccc(F)cc2)c1
InChIInChI=1S/C22H28FN3O5/c1-3-5-17(6-4-2)30-18-11-19(29-14-15-7-9-16(23)10-8-15)21(25-13-18)31-22(28)26-20(27)12-24/h7-11,13,17H,3-6,12,14,24H2,1-2H3,(H,26,27,28)
InChIKeyKXJKCKBFZSTEPN-UHFFFAOYSA-N
XLogP3.72
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenyl)methoxy]-5-heptan-4-yloxy-2-pyridinyl] N-(2-aminoacetyl)carbamate?
The IUPAC name of [3-[(4-fluorophenyl)methoxy]-5-heptan-4-yloxy-2-pyridinyl] N-(2-aminoacetyl)carbamate (CID 67690946) is [3-[(4-fluorophenyl)methoxy]-5-heptan-4-yloxy-2-pyridinyl] N-(2-aminoacetyl)carbamate.
What is the SMILES notation for [3-[(4-fluorophenyl)methoxy]-5-heptan-4-yloxy-2-pyridinyl] N-(2-aminoacetyl)carbamate?
The canonical SMILES for [3-[(4-fluorophenyl)methoxy]-5-heptan-4-yloxy-2-pyridinyl] N-(2-aminoacetyl)carbamate is CCCC(CCC)Oc1cnc(OC(=O)NC(=O)CN)c(OCc2ccc(F)cc2)c1.
What is the InChIKey of [3-[(4-fluorophenyl)methoxy]-5-heptan-4-yloxy-2-pyridinyl] N-(2-aminoacetyl)carbamate?
The InChIKey is KXJKCKBFZSTEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5/c1-3-5-17(6-4-2)30-18-11-19(29-14-15-7-9-16(23)10-8-15)21(25-13-18)31-22(28)26-20(27)12-24/h7-11,13,17H,3-6,12,14,24H2,1-2H3,(H,26,27,28).
What are the key properties of [3-[(4-fluorophenyl)methoxy]-5-heptan-4-yloxy-2-pyridinyl] N-(2-aminoacetyl)carbamate?
[3-[(4-fluorophenyl)methoxy]-5-heptan-4-yloxy-2-pyridinyl] N-(2-aminoacetyl)carbamate has a molecular weight of 433.48 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenyl)methoxy]-5-heptan-4-yloxy-2-pyridinyl] N-(2-aminoacetyl)carbamate is sourced from PubChem (CID 67690946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).