N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methoxyspiro[3.3]heptan-6-yl)-1,3-oxazole-4-carboxamide

C27H29FN4O4 — CID 156906585

IUPACN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methoxyspiro[3.3]heptan-6-yl)-1,3-oxazole-4-carboxamide
SMILESCOC1CC2(C1)CC(N(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)C2
InChIInChI=1S/C27H29FN4O4/c1-35-22-13-27(14-22)11-21(12-27)32(26(34)23-16-36-17-31-23)24(19-5-3-8-29-15-19)25(33)30-9-7-18-4-2-6-20(28)10-18/h2-6,8,10,15-17,21-22,24H,7,9,11-14H2,1H3,(H,30,33)
InChIKeyKEECJQROYSJTQR-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.71
Rot. Bonds9

About N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methoxyspiro[3.3]heptan-6-yl)-1,3-oxazole-4-carboxamide

N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methoxyspiro[3.3]heptan-6-yl)-1,3-oxazole-4-carboxamide (PubChem CID 156906585) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methoxyspiro[3.3]heptan-6-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methoxyspiro[3.3]heptan-6-yl)-1,3-oxazole-4-carboxamide
PubChem CID156906585
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methoxyspiro[3.3]heptan-6-yl)-1,3-oxazole-4-carboxamide
SMILESCOC1CC2(C1)CC(N(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)C2
InChIInChI=1S/C27H29FN4O4/c1-35-22-13-27(14-22)11-21(12-27)32(26(34)23-16-36-17-31-23)24(19-5-3-8-29-15-19)25(33)30-9-7-18-4-2-6-20(28)10-18/h2-6,8,10,15-17,21-22,24H,7,9,11-14H2,1H3,(H,30,33)
InChIKeyKEECJQROYSJTQR-UHFFFAOYSA-N
XLogP3.71
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methoxyspiro[3.3]heptan-6-yl)-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methoxyspiro[3.3]heptan-6-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methoxyspiro[3.3]heptan-6-yl)-1,3-oxazole-4-carboxamide (CID 156906585) is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methoxyspiro[3.3]heptan-6-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methoxyspiro[3.3]heptan-6-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methoxyspiro[3.3]heptan-6-yl)-1,3-oxazole-4-carboxamide is COC1CC2(C1)CC(N(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)C2.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methoxyspiro[3.3]heptan-6-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is KEECJQROYSJTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-35-22-13-27(14-22)11-21(12-27)32(26(34)23-16-36-17-31-23)24(19-5-3-8-29-15-19)25(33)30-9-7-18-4-2-6-20(28)10-18/h2-6,8,10,15-17,21-22,24H,7,9,11-14H2,1H3,(H,30,33).
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methoxyspiro[3.3]heptan-6-yl)-1,3-oxazole-4-carboxamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methoxyspiro[3.3]heptan-6-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(2-methoxyspiro[3.3]heptan-6-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).