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

C21H18ClFN4O2 — CID 137167047

IUPAC7-[2-(2-chloro-6-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=C(Cc1c(F)cccc1Cl)N1CCc2nc(-c3cccnc3)[nH]c(=O)c2CC1
InChIInChI=1S/C21H18ClFN4O2/c22-16-4-1-5-17(23)15(16)11-19(28)27-9-6-14-18(7-10-27)25-20(26-21(14)29)13-3-2-8-24-12-13/h1-5,8,12H,6-7,9-11H2,(H,25,26,29)
InChIKeyCOGWMJGVQYAJQK-UHFFFAOYSA-N
MW412.85 g/mol
LogP2.79
Rot. Bonds3

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

7-[2-(2-chloro-6-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 137167047) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is 7-[2-(2-chloro-6-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[2-(2-chloro-6-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID137167047
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC Name7-[2-(2-chloro-6-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=C(Cc1c(F)cccc1Cl)N1CCc2nc(-c3cccnc3)[nH]c(=O)c2CC1
InChIInChI=1S/C21H18ClFN4O2/c22-16-4-1-5-17(23)15(16)11-19(28)27-9-6-14-18(7-10-27)25-20(26-21(14)29)13-3-2-8-24-12-13/h1-5,8,12H,6-7,9-11H2,(H,25,26,29)
InChIKeyCOGWMJGVQYAJQK-UHFFFAOYSA-N
XLogP2.79
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-chloro-6-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-(2-chloro-6-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 137167047) is 7-[2-(2-chloro-6-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-(2-chloro-6-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-(2-chloro-6-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=C(Cc1c(F)cccc1Cl)N1CCc2nc(-c3cccnc3)[nH]c(=O)c2CC1.
What is the InChIKey of 7-[2-(2-chloro-6-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is COGWMJGVQYAJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c22-16-4-1-5-17(23)15(16)11-19(28)27-9-6-14-18(7-10-27)25-20(26-21(14)29)13-3-2-8-24-12-13/h1-5,8,12H,6-7,9-11H2,(H,25,26,29).
What are the key properties of 7-[2-(2-chloro-6-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[2-(2-chloro-6-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 412.85 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-chloro-6-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 137167047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).