4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-3-yl)butan-1-one

C29H31FN4O5 — CID 86730386

IUPAC4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-3-yl)butan-1-one
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCC(=O)C1OCC12CCNCC2
InChIInChI=1S/C29H31FN4O5/c1-17-12-18-20(34-17)5-6-23(26(18)30)39-28-19-13-24(36-2)25(14-21(19)32-16-33-28)37-11-3-4-22(35)27-29(15-38-27)7-9-31-10-8-29/h5-6,12-14,16,27,31,34H,3-4,7-11,15H2,1-2H3
InChIKeyGJGJQOLFYVZIEN-UHFFFAOYSA-N
MW534.59 g/mol
LogP4.86
Rot. Bonds9

About 4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-3-yl)butan-1-one

4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-3-yl)butan-1-one (PubChem CID 86730386) has the molecular formula C29H31FN4O5 and a molecular weight of 534.59 g/mol. Its IUPAC name is 4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-3-yl)butan-1-one.

Molecular Properties

Compound Name4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-3-yl)butan-1-one
PubChem CID86730386
Molecular FormulaC29H31FN4O5
Molecular Weight534.59 g/mol
Exact Mass534.23
IUPAC Name4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-3-yl)butan-1-one
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCC(=O)C1OCC12CCNCC2
InChIInChI=1S/C29H31FN4O5/c1-17-12-18-20(34-17)5-6-23(26(18)30)39-28-19-13-24(36-2)25(14-21(19)32-16-33-28)37-11-3-4-22(35)27-29(15-38-27)7-9-31-10-8-29/h5-6,12-14,16,27,31,34H,3-4,7-11,15H2,1-2H3
InChIKeyGJGJQOLFYVZIEN-UHFFFAOYSA-N
XLogP4.86
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-3-yl)butan-1-one with MolForge

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Related Compounds

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CID 71621475
CID 71621790
CID 71621790
CID 71621791
CID 71621791
CID 71621792
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CID 71622333
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CID 71623035
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CID 138562485
CID 138562485
CID 11226834
CID 11226834

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-3-yl)butan-1-one?
The IUPAC name of 4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-3-yl)butan-1-one (CID 86730386) is 4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-3-yl)butan-1-one.
What is the SMILES notation for 4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-3-yl)butan-1-one?
The canonical SMILES for 4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-3-yl)butan-1-one is COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCC(=O)C1OCC12CCNCC2.
What is the InChIKey of 4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-3-yl)butan-1-one?
The InChIKey is GJGJQOLFYVZIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O5/c1-17-12-18-20(34-17)5-6-23(26(18)30)39-28-19-13-24(36-2)25(14-21(19)32-16-33-28)37-11-3-4-22(35)27-29(15-38-27)7-9-31-10-8-29/h5-6,12-14,16,27,31,34H,3-4,7-11,15H2,1-2H3.
What are the key properties of 4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-3-yl)butan-1-one?
4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-3-yl)butan-1-one has a molecular weight of 534.59 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-3-yl)butan-1-one is sourced from PubChem (CID 86730386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).