tert-butyl 13,17-dichloro-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

C19H20Cl2FN5O3 — CID 167294940

IUPACtert-butyl 13,17-dichloro-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C1COc3nc(Cl)c(F)c4nc(Cl)nc(c34)N1C2
InChIInChI=1S/C19H20Cl2FN5O3/c1-19(2,3)30-18(28)27-8-4-5-9(27)10-7-29-16-11-13(12(22)14(20)24-16)23-17(21)25-15(11)26(10)6-8/h8-10H,4-7H2,1-3H3
InChIKeyUXTZYUJXMPMJLL-UHFFFAOYSA-N
MW456.31 g/mol
LogP3.82
Rot. Bonds

About tert-butyl 13,17-dichloro-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

tert-butyl 13,17-dichloro-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (PubChem CID 167294940) has the molecular formula C19H20Cl2FN5O3 and a molecular weight of 456.31 g/mol. Its IUPAC name is tert-butyl 13,17-dichloro-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

Molecular Properties

Compound Nametert-butyl 13,17-dichloro-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
PubChem CID167294940
Molecular FormulaC19H20Cl2FN5O3
Molecular Weight456.31 g/mol
Exact Mass455.09
IUPAC Nametert-butyl 13,17-dichloro-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C1COc3nc(Cl)c(F)c4nc(Cl)nc(c34)N1C2
InChIInChI=1S/C19H20Cl2FN5O3/c1-19(2,3)30-18(28)27-8-4-5-9(27)10-7-29-16-11-13(12(22)14(20)24-16)23-17(21)25-15(11)26(10)6-8/h8-10H,4-7H2,1-3H3
InChIKeyUXTZYUJXMPMJLL-UHFFFAOYSA-N
XLogP3.82
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 13,17-dichloro-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 13,17-dichloro-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?
The IUPAC name of tert-butyl 13,17-dichloro-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (CID 167294940) is tert-butyl 13,17-dichloro-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.
What is the SMILES notation for tert-butyl 13,17-dichloro-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?
The canonical SMILES for tert-butyl 13,17-dichloro-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C1COc3nc(Cl)c(F)c4nc(Cl)nc(c34)N1C2.
What is the InChIKey of tert-butyl 13,17-dichloro-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?
The InChIKey is UXTZYUJXMPMJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2FN5O3/c1-19(2,3)30-18(28)27-8-4-5-9(27)10-7-29-16-11-13(12(22)14(20)24-16)23-17(21)25-15(11)26(10)6-8/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 13,17-dichloro-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?
tert-butyl 13,17-dichloro-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate has a molecular weight of 456.31 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13,17-dichloro-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is sourced from PubChem (CID 167294940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).