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

C16H16FN3O2 — CID 137167063

IUPAC7-[2-(2-fluorophenyl)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=C(Cc1ccccc1F)N1CCc2nc[nH]c(=O)c2CC1
InChIInChI=1S/C16H16FN3O2/c17-13-4-2-1-3-11(13)9-15(21)20-7-5-12-14(6-8-20)18-10-19-16(12)22/h1-4,10H,5-9H2,(H,18,19,22)
InChIKeyOUWZBHHDEZIVNM-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.08
Rot. Bonds2

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

7-[2-(2-fluorophenyl)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 137167063) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 7-[2-(2-fluorophenyl)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[2-(2-fluorophenyl)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID137167063
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name7-[2-(2-fluorophenyl)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=C(Cc1ccccc1F)N1CCc2nc[nH]c(=O)c2CC1
InChIInChI=1S/C16H16FN3O2/c17-13-4-2-1-3-11(13)9-15(21)20-7-5-12-14(6-8-20)18-10-19-16(12)22/h1-4,10H,5-9H2,(H,18,19,22)
InChIKeyOUWZBHHDEZIVNM-UHFFFAOYSA-N
XLogP1.08
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-fluorophenyl)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[2-(2-fluorophenyl)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 137167063) is 7-[2-(2-fluorophenyl)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[2-(2-fluorophenyl)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[2-(2-fluorophenyl)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=C(Cc1ccccc1F)N1CCc2nc[nH]c(=O)c2CC1.
What is the InChIKey of 7-[2-(2-fluorophenyl)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is OUWZBHHDEZIVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c17-13-4-2-1-3-11(13)9-15(21)20-7-5-12-14(6-8-20)18-10-19-16(12)22/h1-4,10H,5-9H2,(H,18,19,22).
What are the key properties of 7-[2-(2-fluorophenyl)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[2-(2-fluorophenyl)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 301.32 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-fluorophenyl)acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 137167063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).