N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide

C26H29ClFN4O6P — CID 90326917

About N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide

N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide (PubChem CID 90326917) has the molecular formula C26H29ClFN4O6P and a molecular weight of 578.97 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide
• PubChem CID: 90326917
• Molecular Formula: C26H29ClFN4O6P
• Molecular Weight: 578.97 g/mol
• Exact Mass: 578.15
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide
• SMILES: CCOP(=O)(CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1C2COCC21)OCC
• InChI: InChI=1S/C26H29ClFN4O6P/c1-3-37-39(34,38-4-2)13-25(33)32-23-8-16-22(9-24(23)36-12-19-17-10-35-11-18(17)19)29-14-30-26(16)31-15-5-6-21(28)20(27)7-15/h5-9,14,17-19H,3-4,10-13H2,1-2H3,(H,32,33)(H,29,30,31)
• InChIKey: WZGXODNXJRNYRD-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 120.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.97
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide (CID 90326917) is N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide is CCOP(=O)(CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1C2COCC21)OCC.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide?

The InChIKey is WZGXODNXJRNYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN4O6P/c1-3-37-39(34,38-4-2)13-25(33)32-23-8-16-22(9-24(23)36-12-19-17-10-35-11-18(17)19)29-14-30-26(16)31-15-5-6-21(28)20(27)7-15/h5-9,14,17-19H,3-4,10-13H2,1-2H3,(H,32,33)(H,29,30,31).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide?

N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide has a molecular weight of 578.97 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide is sourced from PubChem (CID 90326917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).