1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride

C23H21Cl3F2N4O3 — CID 162325377

About 1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride

1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 162325377) has the molecular formula C23H21Cl3F2N4O3 and a molecular weight of 545.80 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 162325377
• Molecular Formula: C23H21Cl3F2N4O3
• Molecular Weight: 545.80 g/mol
• Exact Mass: 544.06
• IUPAC Name: 1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: C=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)[C@H](F)C1.Cl
• InChI: InChI=1S/C23H20Cl2F2N4O3.ClH/c1-3-20(32)31-7-6-17(14(26)10-31)34-19-8-12-16(9-18(19)33-2)28-11-29-23(12)30-15-5-4-13(24)21(25)22(15)27;/h3-5,8-9,11,14,17H,1,6-7,10H2,2H3,(H,28,29,30);1H/t14-,17+;/m1./s1
• InChIKey: YBHHUYBWMNVTOB-CVLQQERVSA-N
• XLogP: 5.75
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.80
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride?

The IUPAC name of 1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride (CID 162325377) is 1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride.

What is the SMILES notation for 1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride?

The canonical SMILES for 1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride is C=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)[C@H](F)C1.Cl.

What is the InChIKey of 1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride?

The InChIKey is YBHHUYBWMNVTOB-CVLQQERVSA-N. The full InChI is InChI=1S/C23H20Cl2F2N4O3.ClH/c1-3-20(32)31-7-6-17(14(26)10-31)34-19-8-12-16(9-18(19)33-2)28-11-29-23(12)30-15-5-4-13(24)21(25)22(15)27;/h3-5,8-9,11,14,17H,1,6-7,10H2,2H3,(H,28,29,30);1H/t14-,17+;/m1./s1.

What are the key properties of 1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride?

1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 545.80 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 162325377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).