3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide

C25H24N4O3 — CID 118239826

About 3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide

3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide (PubChem CID 118239826) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
• PubChem CID: 118239826
• Molecular Formula: C25H24N4O3
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.18
• IUPAC Name: 3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
• SMILES: Cc1oc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCCOC2
• InChI: InChI=1S/C25H24N4O3/c1-15-21(18-9-5-10-19(23(26)30)22(18)32-15)25-28-20-14-31-12-6-11-17(20)24(29-25)27-13-16-7-3-2-4-8-16/h2-5,7-10H,6,11-14H2,1H3,(H2,26,30)(H,27,28,29)
• InChIKey: XQTPSFPMJQKZOW-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 103.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide?

The IUPAC name of 3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide (CID 118239826) is 3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide.

What is the SMILES notation for 3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide?

The canonical SMILES for 3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide is Cc1oc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCCOC2.

What is the InChIKey of 3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide?

The InChIKey is XQTPSFPMJQKZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-15-21(18-9-5-10-19(23(26)30)22(18)32-15)25-28-20-14-31-12-6-11-17(20)24(29-25)27-13-16-7-3-2-4-8-16/h2-5,7-10H,6,11-14H2,1H3,(H2,26,30)(H,27,28,29).

What are the key properties of 3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide?

3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide is sourced from PubChem (CID 118239826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).