(5-methyl-1,2-oxazol-3-yl)-[4-(1-methylpyrazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

C17H18N6O2 — CID 97404796

IUPAC(5-methyl-1,2-oxazol-3-yl)-[4-(1-methylpyrazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCc1cc(C(=O)N2CCc3ncnc(-c4cnn(C)c4)c3CC2)no1
InChIInChI=1S/C17H18N6O2/c1-11-7-15(21-25-11)17(24)23-5-3-13-14(4-6-23)18-10-19-16(13)12-8-20-22(2)9-12/h7-10H,3-6H2,1-2H3
InChIKeyFBPQHLUWPBRJFE-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.41
Rot. Bonds2

About (5-methyl-1,2-oxazol-3-yl)-[4-(1-methylpyrazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

(5-methyl-1,2-oxazol-3-yl)-[4-(1-methylpyrazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (PubChem CID 97404796) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)-[4-(1-methylpyrazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)-[4-(1-methylpyrazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
PubChem CID97404796
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name(5-methyl-1,2-oxazol-3-yl)-[4-(1-methylpyrazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCc1cc(C(=O)N2CCc3ncnc(-c4cnn(C)c4)c3CC2)no1
InChIInChI=1S/C17H18N6O2/c1-11-7-15(21-25-11)17(24)23-5-3-13-14(4-6-23)18-10-19-16(13)12-8-20-22(2)9-12/h7-10H,3-6H2,1-2H3
InChIKeyFBPQHLUWPBRJFE-UHFFFAOYSA-N
XLogP1.41
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5-methyl-1,2-oxazol-3-yl)-[4-(1-methylpyrazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone 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 (5-methyl-1,2-oxazol-3-yl)-[4-(1-methylpyrazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)-[4-(1-methylpyrazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (CID 97404796) is (5-methyl-1,2-oxazol-3-yl)-[4-(1-methylpyrazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)-[4-(1-methylpyrazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)-[4-(1-methylpyrazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is Cc1cc(C(=O)N2CCc3ncnc(-c4cnn(C)c4)c3CC2)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)-[4-(1-methylpyrazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The InChIKey is FBPQHLUWPBRJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-11-7-15(21-25-11)17(24)23-5-3-13-14(4-6-23)18-10-19-16(13)12-8-20-22(2)9-12/h7-10H,3-6H2,1-2H3.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)-[4-(1-methylpyrazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
(5-methyl-1,2-oxazol-3-yl)-[4-(1-methylpyrazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone has a molecular weight of 338.37 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)-[4-(1-methylpyrazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is sourced from PubChem (CID 97404796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).