2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

C17H18FN3O2 — CID 97404876

IUPAC2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCOc1ncnc2c1CCN(C(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C17H18FN3O2/c1-23-17-14-5-7-21(8-6-15(14)19-11-20-17)16(22)10-12-3-2-4-13(18)9-12/h2-4,9,11H,5-8,10H2,1H3
InChIKeyVBFHZVYSIWXKQO-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.79
Rot. Bonds3

About 2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (PubChem CID 97404876) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
PubChem CID97404876
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCOc1ncnc2c1CCN(C(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C17H18FN3O2/c1-23-17-14-5-7-21(8-6-15(14)19-11-20-17)16(22)10-12-3-2-4-13(18)9-12/h2-4,9,11H,5-8,10H2,1H3
InChIKeyVBFHZVYSIWXKQO-UHFFFAOYSA-N
XLogP1.79
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone 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 2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (CID 97404876) is 2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is COc1ncnc2c1CCN(C(=O)Cc1cccc(F)c1)CC2.
What is the InChIKey of 2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The InChIKey is VBFHZVYSIWXKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-23-17-14-5-7-21(8-6-15(14)19-11-20-17)16(22)10-12-3-2-4-13(18)9-12/h2-4,9,11H,5-8,10H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone has a molecular weight of 315.35 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is sourced from PubChem (CID 97404876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).