4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide

C28H39FN4O5 — CID 59311151

About 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide

4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide (PubChem CID 59311151) has the molecular formula C28H39FN4O5 and a molecular weight of 530.64 g/mol. Its IUPAC name is 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide.

Molecular Properties

• Compound Name: 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide
• PubChem CID: 59311151
• Molecular Formula: C28H39FN4O5
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.29
• IUPAC Name: 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide
• SMILES: O=C(CCCn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O)NOC1CCCCO1
• InChI: InChI=1S/C28H39FN4O5/c29-22-17-21-24(18-23(22)30-19-9-2-1-3-10-19)33(20-11-4-5-12-20)28(36)32(27(21)35)15-8-13-25(34)31-38-26-14-6-7-16-37-26/h17-20,26,30H,1-16H2,(H,31,34)
• InChIKey: MKSACRSQTUBSGQ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide?

The IUPAC name of 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide (CID 59311151) is 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide.

What is the SMILES notation for 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide?

The canonical SMILES for 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide is O=C(CCCn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O)NOC1CCCCO1.

What is the InChIKey of 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide?

The InChIKey is MKSACRSQTUBSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN4O5/c29-22-17-21-24(18-23(22)30-19-9-2-1-3-10-19)33(20-11-4-5-12-20)28(36)32(27(21)35)15-8-13-25(34)31-38-26-14-6-7-16-37-26/h17-20,26,30H,1-16H2,(H,31,34).

What are the key properties of 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide?

4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide has a molecular weight of 530.64 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 59311151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).