N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide

C28H27ClFN5O4 — CID 67202588

About N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide (PubChem CID 67202588) has the molecular formula C28H27ClFN5O4 and a molecular weight of 552.01 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide
• PubChem CID: 67202588
• Molecular Formula: C28H27ClFN5O4
• Molecular Weight: 552.01 g/mol
• Exact Mass: 551.17
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide
• SMILES: COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CCC2(CC1)OCCO2
• InChI: InChI=1S/C28H27ClFN5O4/c1-37-25-15-23-20(27(18(16-31)17-32-23)33-19-4-5-22(30)21(29)13-19)14-24(25)34-26(36)3-2-8-35-9-6-28(7-10-35)38-11-12-39-28/h2-5,13-15,17H,6-12H2,1H3,(H,32,33)(H,34,36)
• InChIKey: HRMIWLXJOWSIJY-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.01
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide (CID 67202588) is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide is COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CCC2(CC1)OCCO2.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide?

The InChIKey is HRMIWLXJOWSIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O4/c1-37-25-15-23-20(27(18(16-31)17-32-23)33-19-4-5-22(30)21(29)13-19)14-24(25)34-26(36)3-2-8-35-9-6-28(7-10-35)38-11-12-39-28/h2-5,13-15,17H,6-12H2,1H3,(H,32,33)(H,34,36).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide has a molecular weight of 552.01 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide is sourced from PubChem (CID 67202588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).