1-[4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone

C27H30FN5O4 — CID 10174540

IUPAC1-[4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone
SMILESCOc1cc2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2cc1OCCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C27H30FN5O4/c1-17-13-19-21(31-17)5-6-23(26(19)28)37-27-20-14-25(24(35-3)15-22(20)29-16-30-27)36-12-4-7-32-8-10-33(11-9-32)18(2)34/h5-6,13-16,31H,4,7-12H2,1-3H3
InChIKeyFQYMVHSRPUTQEZ-UHFFFAOYSA-N
MW507.57 g/mol
LogP4.29
Rot. Bonds8

About 1-[4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone

1-[4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone (PubChem CID 10174540) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is 1-[4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone
PubChem CID10174540
Molecular FormulaC27H30FN5O4
Molecular Weight507.57 g/mol
Exact Mass507.23
IUPAC Name1-[4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone
SMILESCOc1cc2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2cc1OCCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C27H30FN5O4/c1-17-13-19-21(31-17)5-6-23(26(19)28)37-27-20-14-25(24(35-3)15-22(20)29-16-30-27)36-12-4-7-32-8-10-33(11-9-32)18(2)34/h5-6,13-16,31H,4,7-12H2,1-3H3
InChIKeyFQYMVHSRPUTQEZ-UHFFFAOYSA-N
XLogP4.29
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.29
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 1-[4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone (CID 10174540) is 1-[4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone is COc1cc2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2cc1OCCCN1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone?
The InChIKey is FQYMVHSRPUTQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-17-13-19-21(31-17)5-6-23(26(19)28)37-27-20-14-25(24(35-3)15-22(20)29-16-30-27)36-12-4-7-32-8-10-33(11-9-32)18(2)34/h5-6,13-16,31H,4,7-12H2,1-3H3.
What are the key properties of 1-[4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone?
1-[4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone has a molecular weight of 507.57 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 10174540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).