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

C24H26FN5O4 — CID 155311971

IUPACtert-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
SMILESCn1nccc1-c1cc2c(nc1N)N(C(=O)OC(C)(C)C)Cc1c(F)ccc3c1[C@@H](CO2)CO3
InChIInChI=1S/C24H26FN5O4/c1-24(2,3)34-23(31)30-10-15-16(25)5-6-18-20(15)13(11-32-18)12-33-19-9-14(21(26)28-22(19)30)17-7-8-27-29(17)4/h5-9,13H,10-12H2,1-4H3,(H2,26,28)/t13-/m1/s1
InChIKeyIQWMRCBOTFXZEV-CYBMUJFWSA-N
MW467.50 g/mol
LogP4.01
Rot. Bonds1

About 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

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 (PubChem CID 155311971) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155311971
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Nametert-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
SMILESCn1nccc1-c1cc2c(nc1N)N(C(=O)OC(C)(C)C)Cc1c(F)ccc3c1[C@@H](CO2)CO3
InChIInChI=1S/C24H26FN5O4/c1-24(2,3)34-23(31)30-10-15-16(25)5-6-18-20(15)13(11-32-18)12-33-19-9-14(21(26)28-22(19)30)17-7-8-27-29(17)4/h5-9,13H,10-12H2,1-4H3,(H2,26,28)/t13-/m1/s1
InChIKeyIQWMRCBOTFXZEV-CYBMUJFWSA-N
XLogP4.01
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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 (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)-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
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)-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 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
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
(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
5-[(15R)-21-fluoro-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-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile
CID 157343965

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nccc1-c1cc2c(nc1N)N(C(=O)OC(C)(C)C)Cc1c(F)ccc3c1[C@@H](CO2)CO3.
What is the InChIKey of 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?
The InChIKey is IQWMRCBOTFXZEV-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-24(2,3)34-23(31)30-10-15-16(25)5-6-18-20(15)13(11-32-18)12-33-19-9-14(21(26)28-22(19)30)17-7-8-27-29(17)4/h5-9,13H,10-12H2,1-4H3,(H2,26,28)/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 467.50 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155311971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).