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

IUPAC6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one
SMILESCOc1cc2c(cc1Cc1cc(N3CCOCC3)c(F)c(Cl)c1F)c(=O)c(C)cn2C(CO)C(C)C
InChIInChI=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
InChIKeyWCWAIVLJAHUZSV-UHFFFAOYSA-N
MW521.00 g/mol
LogP4.87
Rot. Bonds7

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 Name6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one
PubChem CID143599299
Molecular FormulaC27H31ClF2N2O4
Molecular Weight521.00 g/mol
Exact Mass520.19
IUPAC Name6-[(3-chloro-2,4-difluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-3-methylquinolin-4-one
SMILESCOc1cc2c(cc1Cc1cc(N3CCOCC3)c(F)c(Cl)c1F)c(=O)c(C)cn2C(CO)C(C)C
InChIInChI=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
InChIKeyWCWAIVLJAHUZSV-UHFFFAOYSA-N
XLogP4.87
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).