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

C21H19FN4O2 — CID 137167045

IUPAC7-[2-(3-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=C(Cc1cccc(F)c1)N1CCc2nc(-c3cccnc3)[nH]c(=O)c2CC1
InChIInChI=1S/C21H19FN4O2/c22-16-5-1-3-14(11-16)12-19(27)26-9-6-17-18(7-10-26)24-20(25-21(17)28)15-4-2-8-23-13-15/h1-5,8,11,13H,6-7,9-10,12H2,(H,24,25,28)
InChIKeyNOMSXHABZPZRQR-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.14
Rot. Bonds3

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

7-[2-(3-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 137167045) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 7-[2-(3-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[2-(3-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID137167045
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name7-[2-(3-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=C(Cc1cccc(F)c1)N1CCc2nc(-c3cccnc3)[nH]c(=O)c2CC1
InChIInChI=1S/C21H19FN4O2/c22-16-5-1-3-14(11-16)12-19(27)26-9-6-17-18(7-10-26)24-20(25-21(17)28)15-4-2-8-23-13-15/h1-5,8,11,13H,6-7,9-10,12H2,(H,24,25,28)
InChIKeyNOMSXHABZPZRQR-UHFFFAOYSA-N
XLogP2.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[2-(3-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 137167045) is 7-[2-(3-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[2-(3-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[2-(3-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=C(Cc1cccc(F)c1)N1CCc2nc(-c3cccnc3)[nH]c(=O)c2CC1.
What is the InChIKey of 7-[2-(3-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is NOMSXHABZPZRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c22-16-5-1-3-14(11-16)12-19(27)26-9-6-17-18(7-10-26)24-20(25-21(17)28)15-4-2-8-23-13-15/h1-5,8,11,13H,6-7,9-10,12H2,(H,24,25,28).
What are the key properties of 7-[2-(3-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[2-(3-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 378.41 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 137167045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).