tert-butyl 13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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

C27H34ClFN6O4 — CID 167294939

IUPACtert-butyl 13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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(OCC56CCCN5CCC6)nc(c34)N1C2
InChIInChI=1S/C27H34ClFN6O4/c1-26(2,3)39-25(36)35-15-6-7-16(35)17-13-37-23-18-20(19(29)21(28)31-23)30-24(32-22(18)34(17)12-15)38-14-27-8-4-10-33(27)11-5-9-27/h15-17H,4-14H2,1-3H3
InChIKeyVCRQAVCUAVYUOZ-UHFFFAOYSA-N
MW561.06 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl 13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 167294939) has the molecular formula C27H34ClFN6O4 and a molecular weight of 561.06 g/mol. Its IUPAC name is tert-butyl 13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 CID167294939
Molecular FormulaC27H34ClFN6O4
Molecular Weight561.06 g/mol
Exact Mass560.23
IUPAC Nametert-butyl 13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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(OCC56CCCN5CCC6)nc(c34)N1C2
InChIInChI=1S/C27H34ClFN6O4/c1-26(2,3)39-25(36)35-15-6-7-16(35)17-13-37-23-18-20(19(29)21(28)31-23)30-24(32-22(18)34(17)12-15)38-14-27-8-4-10-33(27)11-5-9-27/h15-17H,4-14H2,1-3H3
InChIKeyVCRQAVCUAVYUOZ-UHFFFAOYSA-N
XLogP4.17
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.06
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 167294939) is tert-butyl 13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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(OCC56CCCN5CCC6)nc(c34)N1C2.
What is the InChIKey of tert-butyl 13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 VCRQAVCUAVYUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN6O4/c1-26(2,3)39-25(36)35-15-6-7-16(35)17-13-37-23-18-20(19(29)21(28)31-23)30-24(32-22(18)34(17)12-15)38-14-27-8-4-10-33(27)11-5-9-27/h15-17H,4-14H2,1-3H3.
What are the key properties of tert-butyl 13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 561.06 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 167294939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).