tert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate

C25H22F2N6O4 — CID 155312189

IUPACtert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(F)ccc3c2[C@H](CO3)COc2cc(-c3ncncc3F)c3nncn3c21
InChIInChI=1S/C25H22F2N6O4/c1-25(2,3)37-24(34)32-8-15-16(26)4-5-18-20(15)13(9-35-18)10-36-19-6-14(21-17(27)7-28-11-29-21)22-31-30-12-33(22)23(19)32/h4-7,11-13H,8-10H2,1-3H3/t13-/m1/s1
InChIKeyVJKGWLPMKMTUQH-CYBMUJFWSA-N
MW508.49 g/mol
LogP4.27
Rot. Bonds1

About tert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate

tert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate (PubChem CID 155312189) has the molecular formula C25H22F2N6O4 and a molecular weight of 508.49 g/mol. Its IUPAC name is tert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
PubChem CID155312189
Molecular FormulaC25H22F2N6O4
Molecular Weight508.49 g/mol
Exact Mass508.17
IUPAC Nametert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(F)ccc3c2[C@H](CO3)COc2cc(-c3ncncc3F)c3nncn3c21
InChIInChI=1S/C25H22F2N6O4/c1-25(2,3)37-24(34)32-8-15-16(26)4-5-18-20(15)13(9-35-18)10-36-19-6-14(21-17(27)7-28-11-29-21)22-31-30-12-33(22)23(19)32/h4-7,11-13H,8-10H2,1-3H3/t13-/m1/s1
InChIKeyVJKGWLPMKMTUQH-CYBMUJFWSA-N
XLogP4.27
TPSA103.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate with MolForge

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Related Compounds

tert-butyl (15R)-10-(3,5-difluoro-2-pyridinyl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155311838
tert-butyl (15R)-21-fluoro-10-(3-methylpyrazin-2-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155641266
tert-butyl (15R)-21-fluoro-10-[2-(hydroxymethyl)-3-pyridinyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155311878
tert-butyl (15R)-10-[6-(difluoromethyl)-2-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155641290
tert-butyl (15R)-21-fluoro-10-[1-methyl-3-(methylamino)pyrazol-5-yl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155641273
tert-butyl (15R)-10-(1,2-dimethylimidazol-4-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155311787
tert-butyl 21-fluoro-10-[(2Z)-2-hydroxyiminopropanoyl]-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155311803
(15S)-21-fluoro-10-(5-fluoro-2-methyl-4-pyridinyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
CID 155286218
tert-butyl (15R)-21-fluoro-10-(propanimidoylcarbamoyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate
CID 155641277
(15S)-21-fluoro-10-(1-methylimidazol-2-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
CID 155286157
tert-butyl (12R)-6-amino-18-fluoro-7-(2-methylpyrazol-3-yl)-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),5,7,15(19),16-hexaene-3-carboxylate
CID 155311971
(15R)-21-fluoro-10-(5-fluoro-3-methyl-2-pyridinyl)-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene;formic acid
CID 158040940

Frequently Asked Questions

What is the IUPAC name of tert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate?
The IUPAC name of tert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate (CID 155312189) is tert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate.
What is the SMILES notation for tert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate?
The canonical SMILES for tert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate is CC(C)(C)OC(=O)N1Cc2c(F)ccc3c2[C@H](CO3)COc2cc(-c3ncncc3F)c3nncn3c21.
What is the InChIKey of tert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate?
The InChIKey is VJKGWLPMKMTUQH-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H22F2N6O4/c1-25(2,3)37-24(34)32-8-15-16(26)4-5-18-20(15)13(9-35-18)10-36-19-6-14(21-17(27)7-28-11-29-21)22-31-30-12-33(22)23(19)32/h4-7,11-13H,8-10H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate?
tert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate has a molecular weight of 508.49 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (15R)-21-fluoro-10-(5-fluoropyrimidin-4-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylate is sourced from PubChem (CID 155312189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).