tert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate

C23H21Cl2FN4O2 — CID 175991373

IUPACtert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1c1c(cnc3c(F)cc(-c4nc(Cl)ncc4Cl)cc13)C2
InChIInChI=1S/C23H21Cl2FN4O2/c1-23(2,3)32-22(31)30-13-4-5-17(30)18-12(6-13)9-27-20-14(18)7-11(8-16(20)26)19-15(24)10-28-21(25)29-19/h7-10,13,17H,4-6H2,1-3H3
InChIKeyLZQALOIGIAYLCR-UHFFFAOYSA-N
MW475.35 g/mol
LogP6.13
Rot. Bonds1

About tert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate

tert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate (PubChem CID 175991373) has the molecular formula C23H21Cl2FN4O2 and a molecular weight of 475.35 g/mol. Its IUPAC name is tert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate
PubChem CID175991373
Molecular FormulaC23H21Cl2FN4O2
Molecular Weight475.35 g/mol
Exact Mass474.10
IUPAC Nametert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1c1c(cnc3c(F)cc(-c4nc(Cl)ncc4Cl)cc13)C2
InChIInChI=1S/C23H21Cl2FN4O2/c1-23(2,3)32-22(31)30-13-4-5-17(30)18-12(6-13)9-27-20-14(18)7-11(8-16(20)26)19-15(24)10-28-21(25)29-19/h7-10,13,17H,4-6H2,1-3H3
InChIKeyLZQALOIGIAYLCR-UHFFFAOYSA-N
XLogP6.13
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.35
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate?
The IUPAC name of tert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate (CID 175991373) is tert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate.
What is the SMILES notation for tert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate?
The canonical SMILES for tert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate is CC(C)(C)OC(=O)N1C2CCC1c1c(cnc3c(F)cc(-c4nc(Cl)ncc4Cl)cc13)C2.
What is the InChIKey of tert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate?
The InChIKey is LZQALOIGIAYLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN4O2/c1-23(2,3)32-22(31)30-13-4-5-17(30)18-12(6-13)9-27-20-14(18)7-11(8-16(20)26)19-15(24)10-28-21(25)29-19/h7-10,13,17H,4-6H2,1-3H3.
What are the key properties of tert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate?
tert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate has a molecular weight of 475.35 g/mol, XLogP of 6.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate is sourced from PubChem (CID 175991373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).