tert-butyl 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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinazoline-3-carboxylate

C35H29F2N5O8 — CID 58240645

IUPACtert-butyl 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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinazoline-3-carboxylate
SMILESCC(C)(C)OC(=O)Nc1nc2cc(F)c(Cn3c4cc(F)c5ccoc5c4c4c5cccnc5oc(=O)c43)cc2c(=O)n1C(=O)OC(C)(C)C
InChIInChI=1S/C35H29F2N5O8/c1-34(2,3)49-32(45)40-31-39-22-13-20(36)16(12-19(22)29(43)42(31)33(46)50-35(4,5)6)15-41-23-14-21(37)17-9-11-47-27(17)25(23)24-18-8-7-10-38-28(18)48-30(44)26(24)41/h7-14H,15H2,1-6H3,(H,39,40,45)
InChIKeyQRUPHWREMYAQEJ-UHFFFAOYSA-N
MW685.64 g/mol
LogP7.21
Rot. Bonds3

About tert-butyl 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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinazoline-3-carboxylate

tert-butyl 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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinazoline-3-carboxylate (PubChem CID 58240645) has the molecular formula C35H29F2N5O8 and a molecular weight of 685.64 g/mol. Its IUPAC name is tert-butyl 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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinazoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinazoline-3-carboxylate
PubChem CID58240645
Molecular FormulaC35H29F2N5O8
Molecular Weight685.64 g/mol
Exact Mass685.20
IUPAC Nametert-butyl 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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinazoline-3-carboxylate
SMILESCC(C)(C)OC(=O)Nc1nc2cc(F)c(Cn3c4cc(F)c5ccoc5c4c4c5cccnc5oc(=O)c43)cc2c(=O)n1C(=O)OC(C)(C)C
InChIInChI=1S/C35H29F2N5O8/c1-34(2,3)49-32(45)40-31-39-22-13-20(36)16(12-19(22)29(43)42(31)33(46)50-35(4,5)6)15-41-23-14-21(37)17-9-11-47-27(17)25(23)24-18-8-7-10-38-28(18)48-30(44)26(24)41/h7-14H,15H2,1-6H3,(H,39,40,45)
InChIKeyQRUPHWREMYAQEJ-UHFFFAOYSA-N
XLogP7.21
TPSA160.69 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.64
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinazoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinazoline-3-carboxylate?
The IUPAC name of tert-butyl 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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinazoline-3-carboxylate (CID 58240645) is tert-butyl 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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinazoline-3-carboxylate.
What is the SMILES notation for tert-butyl 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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinazoline-3-carboxylate?
The canonical SMILES for tert-butyl 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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinazoline-3-carboxylate is CC(C)(C)OC(=O)Nc1nc2cc(F)c(Cn3c4cc(F)c5ccoc5c4c4c5cccnc5oc(=O)c43)cc2c(=O)n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinazoline-3-carboxylate?
The InChIKey is QRUPHWREMYAQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2N5O8/c1-34(2,3)49-32(45)40-31-39-22-13-20(36)16(12-19(22)29(43)42(31)33(46)50-35(4,5)6)15-41-23-14-21(37)17-9-11-47-27(17)25(23)24-18-8-7-10-38-28(18)48-30(44)26(24)41/h7-14H,15H2,1-6H3,(H,39,40,45).
What are the key properties of tert-butyl 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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinazoline-3-carboxylate?
tert-butyl 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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinazoline-3-carboxylate has a molecular weight of 685.64 g/mol, XLogP of 7.21, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoquinazoline-3-carboxylate is sourced from PubChem (CID 58240645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).