2-[2-[3-[4-((18F)fluoromethoxy)phenyl]-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione

C29H26FN3O5 — CID 171353021

IUPAC2-[2-[3-[4-((18F)fluoromethoxy)phenyl]-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione
SMILESCc1ccc2c(=O)n(-c3ccc(OC[18F])cc3)c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc2c1
InChIInChI=1S/C29H26FN3O5/c1-17(2)38-24-6-4-5-22-26(24)29(36)32(27(22)34)14-13-25-31-23-15-18(3)7-12-21(23)28(35)33(25)19-8-10-20(11-9-19)37-16-30/h4-12,15,17H,13-14,16H2,1-3H3/i30-1
InChIKeyRIJZEJXWPNGPPD-IZYGCTIASA-N
MW514.54 g/mol
LogP4.63
Rot. Bonds8

About 2-[2-[3-[4-((18F)fluoromethoxy)phenyl]-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione

2-[2-[3-[4-((18F)fluoromethoxy)phenyl]-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione (PubChem CID 171353021) has the molecular formula C29H26FN3O5 and a molecular weight of 514.54 g/mol. Its IUPAC name is 2-[2-[3-[4-((18F)fluoromethoxy)phenyl]-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-[4-((18F)fluoromethoxy)phenyl]-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione
PubChem CID171353021
Molecular FormulaC29H26FN3O5
Molecular Weight514.54 g/mol
Exact Mass514.19
IUPAC Name2-[2-[3-[4-((18F)fluoromethoxy)phenyl]-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione
SMILESCc1ccc2c(=O)n(-c3ccc(OC[18F])cc3)c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc2c1
InChIInChI=1S/C29H26FN3O5/c1-17(2)38-24-6-4-5-22-26(24)29(36)32(27(22)34)14-13-25-31-23-15-18(3)7-12-21(23)28(35)33(25)19-8-10-20(11-9-19)37-16-30/h4-12,15,17H,13-14,16H2,1-3H3/i30-1
InChIKeyRIJZEJXWPNGPPD-IZYGCTIASA-N
XLogP4.63
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-((18F)fluoromethoxy)phenyl]-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione?
The IUPAC name of 2-[2-[3-[4-((18F)fluoromethoxy)phenyl]-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione (CID 171353021) is 2-[2-[3-[4-((18F)fluoromethoxy)phenyl]-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-[4-((18F)fluoromethoxy)phenyl]-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-[4-((18F)fluoromethoxy)phenyl]-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione is Cc1ccc2c(=O)n(-c3ccc(OC[18F])cc3)c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc2c1.
What is the InChIKey of 2-[2-[3-[4-((18F)fluoromethoxy)phenyl]-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione?
The InChIKey is RIJZEJXWPNGPPD-IZYGCTIASA-N. The full InChI is InChI=1S/C29H26FN3O5/c1-17(2)38-24-6-4-5-22-26(24)29(36)32(27(22)34)14-13-25-31-23-15-18(3)7-12-21(23)28(35)33(25)19-8-10-20(11-9-19)37-16-30/h4-12,15,17H,13-14,16H2,1-3H3/i30-1.
What are the key properties of 2-[2-[3-[4-((18F)fluoromethoxy)phenyl]-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione?
2-[2-[3-[4-((18F)fluoromethoxy)phenyl]-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione has a molecular weight of 514.54 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-((18F)fluoromethoxy)phenyl]-7-methyl-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione is sourced from PubChem (CID 171353021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).