[7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate

C31H22F2N4O6 — CID 58371602

IUPAC[7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cnc2cc(F)c(Cn3c4cc(F)c5ccoc5c4c4c5cccnc5oc(=O)c43)cc2c1=O
InChIInChI=1S/C31H22F2N4O6/c1-31(2,3)30(40)42-14-36-13-35-21-10-19(32)15(9-18(21)28(36)38)12-37-22-11-20(33)16-6-8-41-26(16)24(22)23-17-5-4-7-34-27(17)43-29(39)25(23)37/h4-11,13H,12,14H2,1-3H3
InChIKeyYLFJQQQMGGKBSJ-UHFFFAOYSA-N
MW584.54 g/mol
LogP5.63
Rot. Bonds4

About [7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate

[7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate (PubChem CID 58371602) has the molecular formula C31H22F2N4O6 and a molecular weight of 584.54 g/mol. Its IUPAC name is [7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate
PubChem CID58371602
Molecular FormulaC31H22F2N4O6
Molecular Weight584.54 g/mol
Exact Mass584.15
IUPAC Name[7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cnc2cc(F)c(Cn3c4cc(F)c5ccoc5c4c4c5cccnc5oc(=O)c43)cc2c1=O
InChIInChI=1S/C31H22F2N4O6/c1-31(2,3)30(40)42-14-36-13-35-21-10-19(32)15(9-18(21)28(36)38)12-37-22-11-20(33)16-6-8-41-26(16)24(22)23-17-5-4-7-34-27(17)43-29(39)25(23)37/h4-11,13H,12,14H2,1-3H3
InChIKeyYLFJQQQMGGKBSJ-UHFFFAOYSA-N
XLogP5.63
TPSA122.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate (CID 58371602) is [7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cnc2cc(F)c(Cn3c4cc(F)c5ccoc5c4c4c5cccnc5oc(=O)c43)cc2c1=O.
What is the InChIKey of [7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YLFJQQQMGGKBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O6/c1-31(2,3)30(40)42-14-36-13-35-21-10-19(32)15(9-18(21)28(36)38)12-37-22-11-20(33)16-6-8-41-26(16)24(22)23-17-5-4-7-34-27(17)43-29(39)25(23)37/h4-11,13H,12,14H2,1-3H3.
What are the key properties of [7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate?
[7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 584.54 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58371602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).