5-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

C26H26ClN3O4 — CID 137416264

About 5-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

5-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137416264) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is 5-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
• PubChem CID: 137416264
• Molecular Formula: C26H26ClN3O4
• Molecular Weight: 479.96 g/mol
• Exact Mass: 479.16
• IUPAC Name: 5-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
• SMILES: O=C1Nc2c(Cl)cc3cc(C(=O)NCCc4ccc5c(c4)CCO5)oc3c2C2(CCCCC2)N1
• InChI: InChI=1S/C26H26ClN3O4/c27-18-13-17-14-20(24(31)28-10-6-15-4-5-19-16(12-15)7-11-33-19)34-23(17)21-22(18)29-25(32)30-26(21)8-2-1-3-9-26/h4-5,12-14H,1-3,6-11H2,(H,28,31)(H2,29,30,32)
• InChIKey: JLRQMVNNOQNSAK-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 92.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.96
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?

The IUPAC name of 5-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137416264) is 5-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?

The canonical SMILES for 5-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is O=C1Nc2c(Cl)cc3cc(C(=O)NCCc4ccc5c(c4)CCO5)oc3c2C2(CCCCC2)N1.

What is the InChIKey of 5-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?

The InChIKey is JLRQMVNNOQNSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c27-18-13-17-14-20(24(31)28-10-6-15-4-5-19-16(12-15)7-11-33-19)34-23(17)21-22(18)29-25(32)30-26(21)8-2-1-3-9-26/h4-5,12-14H,1-3,6-11H2,(H,28,31)(H2,29,30,32).

What are the key properties of 5-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?

5-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 479.96 g/mol, XLogP of 5.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137416264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).