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

C28H31FN4O4 — CID 77050651

IUPAC7-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.5]nonane
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCC2(CC1)COC2
InChIInChI=1S/C28H31FN4O4/c1-18-12-19-21(32-18)4-5-23(26(19)29)37-27-20-13-24(34-2)25(14-22(20)30-17-31-27)36-11-3-8-33-9-6-28(7-10-33)15-35-16-28/h4-5,12-14,17,32H,3,6-11,15-16H2,1-2H3
InChIKeyBONKZDDXVSVZED-UHFFFAOYSA-N
MW506.58 g/mol
LogP5.24
Rot. Bonds8

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

7-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.5]nonane (PubChem CID 77050651) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is 7-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name7-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.5]nonane
PubChem CID77050651
Molecular FormulaC28H31FN4O4
Molecular Weight506.58 g/mol
Exact Mass506.23
IUPAC Name7-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.5]nonane
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCC2(CC1)COC2
InChIInChI=1S/C28H31FN4O4/c1-18-12-19-21(32-18)4-5-23(26(19)29)37-27-20-13-24(34-2)25(14-22(20)30-17-31-27)36-11-3-8-33-9-6-28(7-10-33)15-35-16-28/h4-5,12-14,17,32H,3,6-11,15-16H2,1-2H3
InChIKeyBONKZDDXVSVZED-UHFFFAOYSA-N
XLogP5.24
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.5]nonane?
The IUPAC name of 7-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.5]nonane (CID 77050651) is 7-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.5]nonane.
What is the SMILES notation for 7-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.5]nonane?
The canonical SMILES for 7-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.5]nonane is COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCC2(CC1)COC2.
What is the InChIKey of 7-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.5]nonane?
The InChIKey is BONKZDDXVSVZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-18-12-19-21(32-18)4-5-23(26(19)29)37-27-20-13-24(34-2)25(14-22(20)30-17-31-27)36-11-3-8-33-9-6-28(7-10-33)15-35-16-28/h4-5,12-14,17,32H,3,6-11,15-16H2,1-2H3.
What are the key properties of 7-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.5]nonane?
7-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.5]nonane has a molecular weight of 506.58 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-2-oxa-7-azaspiro[3.5]nonane is sourced from PubChem (CID 77050651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).