6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one

C27H31ClF2N2O4 — CID 143599299

About 6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one

6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one (PubChem CID 143599299) has the molecular formula C27H31ClF2N2O4 and a molecular weight of 521.00 g/mol. Its IUPAC name is 6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one.

Molecular Properties

• Compound Name: 6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one
• PubChem CID: 143599299
• Molecular Formula: C27H31ClF2N2O4
• Molecular Weight: 521.00 g/mol
• Exact Mass: 520.19
• IUPAC Name: 6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one
• SMILES: COc1cc2c(cc1Cc1cc(N3CCOCC3)c(F)c(Cl)c1F)c(=O)c(C)cn2C(CO)C(C)C
• InChI: InChI=1S/C27H31ClF2N2O4/c1-15(2)22(14-33)32-13-16(3)27(34)19-10-17(23(35-4)12-20(19)32)9-18-11-21(26(30)24(28)25(18)29)31-5-7-36-8-6-31/h10-13,15,22,33H,5-9,14H2,1-4H3
• InChIKey: WCWAIVLJAHUZSV-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 63.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.00
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one?

The IUPAC name of 6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one (CID 143599299) is 6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one.

What is the SMILES notation for 6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one?

The canonical SMILES for 6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one is COc1cc2c(cc1Cc1cc(N3CCOCC3)c(F)c(Cl)c1F)c(=O)c(C)cn2C(CO)C(C)C.

What is the InChIKey of 6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one?

The InChIKey is WCWAIVLJAHUZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF2N2O4/c1-15(2)22(14-33)32-13-16(3)27(34)19-10-17(23(35-4)12-20(19)32)9-18-11-21(26(30)24(28)25(18)29)31-5-7-36-8-6-31/h10-13,15,22,33H,5-9,14H2,1-4H3.

What are the key properties of 6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one?

6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one has a molecular weight of 521.00 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one is sourced from PubChem (CID 143599299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).