1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(oxetan-3-ylcarbamoyl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C30H26FN5O6 — CID 139350133

IUPAC1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(oxetan-3-ylcarbamoyl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)NC1COC1
InChIInChI=1S/C30H26FN5O6/c1-40-25-13-24-22(12-23(25)26(37)34-20-14-41-15-20)27(33-16-32-24)42-21-8-6-19(7-9-21)36-29(39)30(10-11-30)28(38)35-18-4-2-17(31)3-5-18/h2-9,12-13,16,20H,10-11,14-15H2,1H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyUAUGLSRIRPRCKG-UHFFFAOYSA-N
MW571.57 g/mol
LogP4.06
Rot. Bonds9

About 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(oxetan-3-ylcarbamoyl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(oxetan-3-ylcarbamoyl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 139350133) has the molecular formula C30H26FN5O6 and a molecular weight of 571.57 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(oxetan-3-ylcarbamoyl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(oxetan-3-ylcarbamoyl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
PubChem CID139350133
Molecular FormulaC30H26FN5O6
Molecular Weight571.57 g/mol
Exact Mass571.19
IUPAC Name1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(oxetan-3-ylcarbamoyl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)NC1COC1
InChIInChI=1S/C30H26FN5O6/c1-40-25-13-24-22(12-23(25)26(37)34-20-14-41-15-20)27(33-16-32-24)42-21-8-6-19(7-9-21)36-29(39)30(10-11-30)28(38)35-18-4-2-17(31)3-5-18/h2-9,12-13,16,20H,10-11,14-15H2,1H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyUAUGLSRIRPRCKG-UHFFFAOYSA-N
XLogP4.06
TPSA140.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.57
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(oxetan-3-ylcarbamoyl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(oxetan-3-ylcarbamoyl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 139350133) is 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(oxetan-3-ylcarbamoyl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(oxetan-3-ylcarbamoyl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(oxetan-3-ylcarbamoyl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)NC1COC1.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(oxetan-3-ylcarbamoyl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is UAUGLSRIRPRCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O6/c1-40-25-13-24-22(12-23(25)26(37)34-20-14-41-15-20)27(33-16-32-24)42-21-8-6-19(7-9-21)36-29(39)30(10-11-30)28(38)35-18-4-2-17(31)3-5-18/h2-9,12-13,16,20H,10-11,14-15H2,1H3,(H,34,37)(H,35,38)(H,36,39).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(oxetan-3-ylcarbamoyl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(oxetan-3-ylcarbamoyl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 571.57 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(oxetan-3-ylcarbamoyl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139350133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).