1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-ol

C28H29Cl2FN4O4 — CID 163515553

About 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-ol

1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-ol (PubChem CID 163515553) has the molecular formula C28H29Cl2FN4O4 and a molecular weight of 575.47 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-ol.

Molecular Properties

• Compound Name: 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-ol
• PubChem CID: 163515553
• Molecular Formula: C28H29Cl2FN4O4
• Molecular Weight: 575.47 g/mol
• Exact Mass: 574.15
• IUPAC Name: 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-ol
• SMILES: C=CC(O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1O[C@@H]1CCOC1)C2
• InChI: InChI=1S/C28H29Cl2FN4O4/c1-2-25(36)35-15-3-4-16(35)10-18(9-15)39-23-11-19-22(12-24(23)38-17-7-8-37-13-17)32-14-33-28(19)34-21-6-5-20(29)26(30)27(21)31/h2,5-6,11-12,14-18,25,36H,1,3-4,7-10,13H2,(H,32,33,34)/t15-,16+,17-,18?,25?/m1/s1
• InChIKey: DGKGSSFEHWXXGX-AXUHAYOPSA-N
• XLogP: 5.87
• TPSA: 88.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.47
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-ol?

The IUPAC name of 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-ol (CID 163515553) is 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-ol.

What is the SMILES notation for 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-ol?

The canonical SMILES for 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-ol is C=CC(O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1O[C@@H]1CCOC1)C2.

What is the InChIKey of 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-ol?

The InChIKey is DGKGSSFEHWXXGX-AXUHAYOPSA-N. The full InChI is InChI=1S/C28H29Cl2FN4O4/c1-2-25(36)35-15-3-4-16(35)10-18(9-15)39-23-11-19-22(12-24(23)38-17-7-8-37-13-17)32-14-33-28(19)34-21-6-5-20(29)26(30)27(21)31/h2,5-6,11-12,14-18,25,36H,1,3-4,7-10,13H2,(H,32,33,34)/t15-,16+,17-,18?,25?/m1/s1.

What are the key properties of 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-ol?

1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-ol has a molecular weight of 575.47 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-ol is sourced from PubChem (CID 163515553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).