7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C13H15F4N3O3 — CID 136988484

IUPAC7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=C(COCC(F)(F)C(F)F)N1CCc2nc[nH]c(=O)c2CC1
InChIInChI=1S/C13H15F4N3O3/c14-12(15)13(16,17)6-23-5-10(21)20-3-1-8-9(2-4-20)18-7-19-11(8)22/h7,12H,1-6H2,(H,18,19,22)
InChIKeyKYBAEBCCSBXDHZ-UHFFFAOYSA-N
MW337.27 g/mol
LogP0.61
Rot. Bonds5

About 7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136988484) has the molecular formula C13H15F4N3O3 and a molecular weight of 337.27 g/mol. Its IUPAC name is 7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136988484
Molecular FormulaC13H15F4N3O3
Molecular Weight337.27 g/mol
Exact Mass337.10
IUPAC Name7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=C(COCC(F)(F)C(F)F)N1CCc2nc[nH]c(=O)c2CC1
InChIInChI=1S/C13H15F4N3O3/c14-12(15)13(16,17)6-23-5-10(21)20-3-1-8-9(2-4-20)18-7-19-11(8)22/h7,12H,1-6H2,(H,18,19,22)
InChIKeyKYBAEBCCSBXDHZ-UHFFFAOYSA-N
XLogP0.61
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136988484) is 7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=C(COCC(F)(F)C(F)F)N1CCc2nc[nH]c(=O)c2CC1.
What is the InChIKey of 7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is KYBAEBCCSBXDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4N3O3/c14-12(15)13(16,17)6-23-5-10(21)20-3-1-8-9(2-4-20)18-7-19-11(8)22/h7,12H,1-6H2,(H,18,19,22).
What are the key properties of 7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 337.27 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136988484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).