(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide

C28H31ClFN5O4 — CID 58865003

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide (PubChem CID 58865003) has the molecular formula C28H31ClFN5O4 and a molecular weight of 556.04 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide
• PubChem CID: 58865003
• Molecular Formula: C28H31ClFN5O4
• Molecular Weight: 556.04 g/mol
• Exact Mass: 555.20
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide
• SMILES: O=C(/C=C/CN1CCCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOCC1
• InChI: InChI=1S/C28H31ClFN5O4/c29-22-15-19(4-5-23(22)30)33-28-21-16-25(34-27(36)3-1-8-35-9-2-11-37-14-10-35)26(17-24(21)31-18-32-28)39-20-6-12-38-13-7-20/h1,3-5,15-18,20H,2,6-14H2,(H,34,36)(H,31,32,33)/b3-1+
• InChIKey: MDNZRXGAUOPVOC-HNQUOIGGSA-N
• XLogP: 4.94
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.04
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide (CID 58865003) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide is O=C(/C=C/CN1CCCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOCC1.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide?

The InChIKey is MDNZRXGAUOPVOC-HNQUOIGGSA-N. The full InChI is InChI=1S/C28H31ClFN5O4/c29-22-15-19(4-5-23(22)30)33-28-21-16-25(34-27(36)3-1-8-35-9-2-11-37-14-10-35)26(17-24(21)31-18-32-28)39-20-6-12-38-13-7-20/h1,3-5,15-18,20H,2,6-14H2,(H,34,36)(H,31,32,33)/b3-1+.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide has a molecular weight of 556.04 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide is sourced from PubChem (CID 58865003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).