1-[(3aS,6aR)-5-[4-(3-chloro-2,4-difluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one

C28H27ClF2N4O4 — CID 118450004

About 1-[(3aS,6aR)-5-[4-(3-chloro-2,4-difluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one

1-[(3aS,6aR)-5-[4-(3-chloro-2,4-difluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one (PubChem CID 118450004) has the molecular formula C28H27ClF2N4O4 and a molecular weight of 557.00 g/mol. Its IUPAC name is 1-[(3aS,6aR)-5-[4-(3-chloro-2,4-difluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3aS,6aR)-5-[4-(3-chloro-2,4-difluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
• PubChem CID: 118450004
• Molecular Formula: C28H27ClF2N4O4
• Molecular Weight: 557.00 g/mol
• Exact Mass: 556.17
• IUPAC Name: 1-[(3aS,6aR)-5-[4-(3-chloro-2,4-difluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H]2CC(Oc3cc4c(Nc5ccc(F)c(Cl)c5F)ncnc4cc3O[C@@H]3CCOC3)C[C@H]2C1
• InChI: InChI=1S/C28H27ClF2N4O4/c1-2-25(36)35-11-15-7-18(8-16(15)12-35)39-23-9-19-22(10-24(23)38-17-5-6-37-13-17)32-14-33-28(19)34-21-4-3-20(30)26(29)27(21)31/h2-4,9-10,14-18H,1,5-8,11-13H2,(H,32,33,34)/t15-,16+,17-,18?/m1/s1
• InChIKey: ZDMQIAKMJLOCMB-SOABOVLPSA-N
• XLogP: 5.27
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.00
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(3aS,6aR)-5-[4-(3-chloro-2,4-difluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3aS,6aR)-5-[4-(3-chloro-2,4-difluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one (CID 118450004) is 1-[(3aS,6aR)-5-[4-(3-chloro-2,4-difluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3aS,6aR)-5-[4-(3-chloro-2,4-difluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3aS,6aR)-5-[4-(3-chloro-2,4-difluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2CC(Oc3cc4c(Nc5ccc(F)c(Cl)c5F)ncnc4cc3O[C@@H]3CCOC3)C[C@H]2C1.

What is the InChIKey of 1-[(3aS,6aR)-5-[4-(3-chloro-2,4-difluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?

The InChIKey is ZDMQIAKMJLOCMB-SOABOVLPSA-N. The full InChI is InChI=1S/C28H27ClF2N4O4/c1-2-25(36)35-11-15-7-18(8-16(15)12-35)39-23-9-19-22(10-24(23)38-17-5-6-37-13-17)32-14-33-28(19)34-21-4-3-20(30)26(29)27(21)31/h2-4,9-10,14-18H,1,5-8,11-13H2,(H,32,33,34)/t15-,16+,17-,18?/m1/s1.

What are the key properties of 1-[(3aS,6aR)-5-[4-(3-chloro-2,4-difluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?

1-[(3aS,6aR)-5-[4-(3-chloro-2,4-difluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one has a molecular weight of 557.00 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,6aR)-5-[4-(3-chloro-2,4-difluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 118450004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).