5-[5-[3-[(3Z,5Z)-5-(3,3-difluorocyclobutyl)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one

C22H23F2N3O3 — CID 135138357

IUPAC5-[5-[3-[(3Z,5Z)-5-(3,3-difluorocyclobutyl)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
SMILESC=C(/C=C\C(=C/C)C1CC(F)(F)C1)C1CC(Oc2cnc(-c3cc(=O)[nH]o3)cn2)C1
InChIInChI=1S/C22H23F2N3O3/c1-3-14(16-9-22(23,24)10-16)5-4-13(2)15-6-17(7-15)29-21-12-25-18(11-26-21)19-8-20(28)27-30-19/h3-5,8,11-12,15-17H,2,6-7,9-10H2,1H3,(H,27,28)/b5-4-,14-3+
InChIKeyNJZMOPWVAMJFPI-QVQLBOQVSA-N
MW415.44 g/mol
LogP4.69
Rot. Bonds7

About 5-[5-[3-[(3Z,5Z)-5-(3,3-difluorocyclobutyl)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one

5-[5-[3-[(3Z,5Z)-5-(3,3-difluorocyclobutyl)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one (PubChem CID 135138357) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is 5-[5-[3-[(3Z,5Z)-5-(3,3-difluorocyclobutyl)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[5-[3-[(3Z,5Z)-5-(3,3-difluorocyclobutyl)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
PubChem CID135138357
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name5-[5-[3-[(3Z,5Z)-5-(3,3-difluorocyclobutyl)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
SMILESC=C(/C=C\C(=C/C)C1CC(F)(F)C1)C1CC(Oc2cnc(-c3cc(=O)[nH]o3)cn2)C1
InChIInChI=1S/C22H23F2N3O3/c1-3-14(16-9-22(23,24)10-16)5-4-13(2)15-6-17(7-15)29-21-12-25-18(11-26-21)19-8-20(28)27-30-19/h3-5,8,11-12,15-17H,2,6-7,9-10H2,1H3,(H,27,28)/b5-4-,14-3+
InChIKeyNJZMOPWVAMJFPI-QVQLBOQVSA-N
XLogP4.69
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[(3Z,5Z)-5-(3,3-difluorocyclobutyl)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[5-[3-[(3Z,5Z)-5-(3,3-difluorocyclobutyl)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one (CID 135138357) is 5-[5-[3-[(3Z,5Z)-5-(3,3-difluorocyclobutyl)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[5-[3-[(3Z,5Z)-5-(3,3-difluorocyclobutyl)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[5-[3-[(3Z,5Z)-5-(3,3-difluorocyclobutyl)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one is C=C(/C=C\C(=C/C)C1CC(F)(F)C1)C1CC(Oc2cnc(-c3cc(=O)[nH]o3)cn2)C1.
What is the InChIKey of 5-[5-[3-[(3Z,5Z)-5-(3,3-difluorocyclobutyl)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
The InChIKey is NJZMOPWVAMJFPI-QVQLBOQVSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-3-14(16-9-22(23,24)10-16)5-4-13(2)15-6-17(7-15)29-21-12-25-18(11-26-21)19-8-20(28)27-30-19/h3-5,8,11-12,15-17H,2,6-7,9-10H2,1H3,(H,27,28)/b5-4-,14-3+.
What are the key properties of 5-[5-[3-[(3Z,5Z)-5-(3,3-difluorocyclobutyl)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
5-[5-[3-[(3Z,5Z)-5-(3,3-difluorocyclobutyl)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one has a molecular weight of 415.44 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[(3Z,5Z)-5-(3,3-difluorocyclobutyl)hepta-1,3,5-trien-2-yl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 135138357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).