N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C23H21Cl2FN4O4 — CID 118041422

About N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 118041422) has the molecular formula C23H21Cl2FN4O4 and a molecular weight of 507.35 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 118041422
• Molecular Formula: C23H21Cl2FN4O4
• Molecular Weight: 507.35 g/mol
• Exact Mass: 506.09
• IUPAC Name: N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc(F)c2n1
• InChI: InChI=1S/C23H21Cl2FN4O4/c1-4-18(31)28-14-9-34-10-15(14)29-23-27-8-12-5-11(6-13(26)22(12)30-23)19-20(24)16(32-2)7-17(33-3)21(19)25/h4-8,14-15H,1,9-10H2,2-3H3,(H,28,31)(H,27,29,30)/t14-,15+/m0/s1
• InChIKey: SOLUFOPZJNIJOS-LSDHHAIUSA-N
• XLogP: 4.24
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.35
LogP ≤ 5	4.24
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-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 118041422) is N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc(F)c2n1.

What is the InChIKey of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is SOLUFOPZJNIJOS-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H21Cl2FN4O4/c1-4-18(31)28-14-9-34-10-15(14)29-23-27-8-12-5-11(6-13(26)22(12)30-23)19-20(24)16(32-2)7-17(33-3)21(19)25/h4-8,14-15H,1,9-10H2,2-3H3,(H,28,31)(H,27,29,30)/t14-,15+/m0/s1.

What are the key properties of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 507.35 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-fluoroquinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 118041422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).