2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-phenyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-5-yl)ethanone

C40H40FN5O5 — CID 157063929

IUPAC2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-phenyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-5-yl)ethanone
SMILESCOc1cc2c(Oc3ccc(CC(=O)c4nc(-c5ccccc5)c5c(n4)C4CCN5CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C40H40FN5O5/c1-48-35-24-29-31(25-36(35)50-19-5-14-45-17-20-49-21-18-45)42-13-10-33(29)51-34-9-8-26(22-30(34)41)23-32(47)40-43-37(27-6-3-2-4-7-27)39-38(44-40)28-11-15-46(39)16-12-28/h2-4,6-10,13,22,24-25,28H,5,11-12,14-21,23H2,1H3
InChIKeyYGINTLMZUPTFSO-UHFFFAOYSA-N
MW689.79 g/mol
LogP6.86
Rot. Bonds12

About 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-phenyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-5-yl)ethanone

2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-phenyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-5-yl)ethanone (PubChem CID 157063929) has the molecular formula C40H40FN5O5 and a molecular weight of 689.79 g/mol. Its IUPAC name is 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-phenyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-5-yl)ethanone.

Molecular Properties

Compound Name2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-phenyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-5-yl)ethanone
PubChem CID157063929
Molecular FormulaC40H40FN5O5
Molecular Weight689.79 g/mol
Exact Mass689.30
IUPAC Name2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-phenyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-5-yl)ethanone
SMILESCOc1cc2c(Oc3ccc(CC(=O)c4nc(-c5ccccc5)c5c(n4)C4CCN5CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C40H40FN5O5/c1-48-35-24-29-31(25-36(35)50-19-5-14-45-17-20-49-21-18-45)42-13-10-33(29)51-34-9-8-26(22-30(34)41)23-32(47)40-43-37(27-6-3-2-4-7-27)39-38(44-40)28-11-15-46(39)16-12-28/h2-4,6-10,13,22,24-25,28H,5,11-12,14-21,23H2,1H3
InChIKeyYGINTLMZUPTFSO-UHFFFAOYSA-N
XLogP6.86
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.79
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-phenyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-5-yl)ethanone with MolForge

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Related Compounds

N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646072
2-Benzyl-5-(3-Fluoro-4-{[6-Methoxy-7-(3-Morpholin-4-Ylpropoxy)quinolin-4-Yl]oxy}phenyl)-3-Methylpyrimidin-4(3h)-One
CID 11650194
5-[3-Fluoro-4-[[6-methoxy-7-(3-morpholinopropoxy)quinolin-4-yl]oxy]phenyl]-2-(4-fluorophenylamino)-3-methylpyrimidin-4(3H)-one
CID 11858109
2-Benzyl-5-[3-fluoro-4-({6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl}oxy)phenyl]-3-methyl-3,4-dihydropyrimidin-4-one
CID 11858284
5-[3-Fluoro-4-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinolin-4-yl}oxy)phenyl]-2-[(4-fluorophenyl)methyl]-3-methyl-3,4-dihydropyrimidin-4-one
CID 11858286
2-Benzyl-5-[4-({7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl}oxy)-3-fluorophenyl]-3-methyl-3,4-dihydropyrimidin-4-one
CID 11858367
5-[3-Fluoro-4-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinolin-4-yl}oxy)phenyl]-3-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 11858368
4(3H)-Pyrimidinone, 2-[(4-fluorophenyl)amino]-5-[5-[[6-methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinolinyl]oxy]-2-pyridinyl]-3-methyl-
CID 24769780
4-[4-(5-Benzylpyrimidin-2-yl)piperazin-1-yl]-6,7-bis(2-methoxyethoxy)quinazoline
CID 117620118
N-[2-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-5-yl]benzamide
CID 23646073
4-ethyl-N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646076
Pentanamide, N-[5-[[6-methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinazolinyl]amino]-2-pyrimidinyl]-
CID 23646078

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-phenyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-5-yl)ethanone?
The IUPAC name of 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-phenyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-5-yl)ethanone (CID 157063929) is 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-phenyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-5-yl)ethanone.
What is the SMILES notation for 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-phenyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-5-yl)ethanone?
The canonical SMILES for 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-phenyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-5-yl)ethanone is COc1cc2c(Oc3ccc(CC(=O)c4nc(-c5ccccc5)c5c(n4)C4CCN5CC4)cc3F)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-phenyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-5-yl)ethanone?
The InChIKey is YGINTLMZUPTFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40FN5O5/c1-48-35-24-29-31(25-36(35)50-19-5-14-45-17-20-49-21-18-45)42-13-10-33(29)51-34-9-8-26(22-30(34)41)23-32(47)40-43-37(27-6-3-2-4-7-27)39-38(44-40)28-11-15-46(39)16-12-28/h2-4,6-10,13,22,24-25,28H,5,11-12,14-21,23H2,1H3.
What are the key properties of 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-phenyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-5-yl)ethanone?
2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-phenyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-5-yl)ethanone has a molecular weight of 689.79 g/mol, XLogP of 6.86, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-phenyl-1,4,6-triazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-5-yl)ethanone is sourced from PubChem (CID 157063929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).