N-[3-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide

C24H23Cl3N4O4 — CID 123326292

About N-[3-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide

N-[3-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 123326292) has the molecular formula C24H23Cl3N4O4 and a molecular weight of 537.83 g/mol. Its IUPAC name is N-[3-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 123326292
• Molecular Formula: C24H23Cl3N4O4
• Molecular Weight: 537.83 g/mol
• Exact Mass: 536.08
• IUPAC Name: N-[3-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCOCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc(Cl)c2n1
• InChI: InChI=1S/C24H23Cl3N4O4/c1-4-19(32)29-15-5-6-35-11-16(15)30-24-28-10-13-7-12(8-14(25)23(13)31-24)20-21(26)17(33-2)9-18(34-3)22(20)27/h4,7-10,15-16H,1,5-6,11H2,2-3H3,(H,29,32)(H,28,30,31)
• InChIKey: AWQOOPSJCUIVQO-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.83
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[3-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide (CID 123326292) is N-[3-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide.

What is the SMILES notation for N-[3-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The canonical SMILES for N-[3-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)NC1CCOCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc(Cl)c2n1.

What is the InChIKey of N-[3-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The InChIKey is AWQOOPSJCUIVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl3N4O4/c1-4-19(32)29-15-5-6-35-11-16(15)30-24-28-10-13-7-12(8-14(25)23(13)31-24)20-21(26)17(33-2)9-18(34-3)22(20)27/h4,7-10,15-16H,1,5-6,11H2,2-3H3,(H,29,32)(H,28,30,31).

What are the key properties of N-[3-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide?

N-[3-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 537.83 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 123326292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).