3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;2-piperazin-1-ylquinoline

C35H37FN6O3 — CID 70086133

About 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;2-piperazin-1-ylquinoline

3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;2-piperazin-1-ylquinoline (PubChem CID 70086133) has the molecular formula C35H37FN6O3 and a molecular weight of 608.72 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;2-piperazin-1-ylquinoline.

Molecular Properties

• Compound Name: 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;2-piperazin-1-ylquinoline
• PubChem CID: 70086133
• Molecular Formula: C35H37FN6O3
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.29
• IUPAC Name: 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;2-piperazin-1-ylquinoline
• SMILES: O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1.c1ccc2nc(N3CCNCC3)ccc2c1
• InChI: InChI=1S/C22H22FN3O3.C13H15N3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-8,16H,9-14H2,(H,24,29);1-6,14H,7-10H2
• InChIKey: ACFITWGXNWRBRG-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;2-piperazin-1-ylquinoline?

The IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;2-piperazin-1-ylquinoline (CID 70086133) is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;2-piperazin-1-ylquinoline.

What is the SMILES notation for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;2-piperazin-1-ylquinoline?

The canonical SMILES for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;2-piperazin-1-ylquinoline is O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1.c1ccc2nc(N3CCNCC3)ccc2c1.

What is the InChIKey of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;2-piperazin-1-ylquinoline?

The InChIKey is ACFITWGXNWRBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3.C13H15N3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-8,16H,9-14H2,(H,24,29);1-6,14H,7-10H2.

What are the key properties of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;2-piperazin-1-ylquinoline?

3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;2-piperazin-1-ylquinoline has a molecular weight of 608.72 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;2-piperazin-1-ylquinoline is sourced from PubChem (CID 70086133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).