[4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone

C19H16FN5O — CID 97462113

IUPAC[4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CCc2ncnc(-c3cccc(F)c3)c2CC1
InChIInChI=1S/C19H16FN5O/c20-14-3-1-2-13(10-14)18-15-4-8-25(9-5-16(15)23-12-24-18)19(26)17-11-21-6-7-22-17/h1-3,6-7,10-12H,4-5,8-9H2
InChIKeyCJUHFYZSDDBQSG-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.31
Rot. Bonds2

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

[4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone (PubChem CID 97462113) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone
PubChem CID97462113
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name[4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CCc2ncnc(-c3cccc(F)c3)c2CC1
InChIInChI=1S/C19H16FN5O/c20-14-3-1-2-13(10-14)18-15-4-8-25(9-5-16(15)23-12-24-18)19(26)17-11-21-6-7-22-17/h1-3,6-7,10-12H,4-5,8-9H2
InChIKeyCJUHFYZSDDBQSG-UHFFFAOYSA-N
XLogP2.31
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone 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 [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone (CID 97462113) is [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1CCc2ncnc(-c3cccc(F)c3)c2CC1.
What is the InChIKey of [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone?
The InChIKey is CJUHFYZSDDBQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O/c20-14-3-1-2-13(10-14)18-15-4-8-25(9-5-16(15)23-12-24-18)19(26)17-11-21-6-7-22-17/h1-3,6-7,10-12H,4-5,8-9H2.
What are the key properties of [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone?
[4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone has a molecular weight of 349.37 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 97462113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).