ethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate

C32H36FN3O4 — CID 167149236

IUPACethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3c2CCC3)c2ccc(F)c3c2n1CCCCOCc1n[nH]c(C)c1-3
InChIInChI=1S/C32H36FN3O4/c1-3-39-32(37)31-23(12-8-18-40-27-13-7-10-21-9-6-11-22(21)27)24-14-15-25(33)29-28-20(2)34-35-26(28)19-38-17-5-4-16-36(31)30(24)29/h7,10,13-15H,3-6,8-9,11-12,16-19H2,1-2H3,(H,34,35)
InChIKeyMHHBOBZWXDGADN-UHFFFAOYSA-N
MW545.66 g/mol
LogP6.47
Rot. Bonds7

About ethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate

ethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate (PubChem CID 167149236) has the molecular formula C32H36FN3O4 and a molecular weight of 545.66 g/mol. Its IUPAC name is ethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate.

Molecular Properties

Compound Nameethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
PubChem CID167149236
Molecular FormulaC32H36FN3O4
Molecular Weight545.66 g/mol
Exact Mass545.27
IUPAC Nameethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3c2CCC3)c2ccc(F)c3c2n1CCCCOCc1n[nH]c(C)c1-3
InChIInChI=1S/C32H36FN3O4/c1-3-39-32(37)31-23(12-8-18-40-27-13-7-10-21-9-6-11-22(21)27)24-14-15-25(33)29-28-20(2)34-35-26(28)19-38-17-5-4-16-36(31)30(24)29/h7,10,13-15H,3-6,8-9,11-12,16-19H2,1-2H3,(H,34,35)
InChIKeyMHHBOBZWXDGADN-UHFFFAOYSA-N
XLogP6.47
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate with MolForge

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Related Compounds

ethyl 3-ethyl-19-fluoro-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate
CID 156654915
3-ethyl-19-fluoro-5-methyl-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
CID 142591479
15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-3-ethyl-19-fluoro-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 142591507
ethyl 3-ethyl-19-fluoro-8-methyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate
CID 142591522
3-ethyl-23-fluoro-5-methyl-19-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylic acid
CID 142591370
19-fluoro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-14-prop-1-en-2-yl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene
CID 142591532
ethyl (2Z)-3-amino-12-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-16-methyl-2-propanimidoyl-5-oxa-10-azatricyclo[8.6.1.013,17]heptadeca-1(16),2,11,13(17),14-pentaene-11-carboxylate
CID 155330770
15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
CID 167149187
3-ethyl-19-fluoro-14-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene
CID 167149183
ethyl (3Z)-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3-methyl-2-methylidene-8-oxa-4,5,13-triazatricyclo[11.6.1.016,20]icosa-1(19),3,14,16(20),17-pentaene-14-carboxylate
CID 167040467
15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 142591550
ethyl 23-chloro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate
CID 142591435

Frequently Asked Questions

What is the IUPAC name of ethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate?
The IUPAC name of ethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate (CID 167149236) is ethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate.
What is the SMILES notation for ethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate?
The canonical SMILES for ethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate is CCOC(=O)c1c(CCCOc2cccc3c2CCC3)c2ccc(F)c3c2n1CCCCOCc1n[nH]c(C)c1-3.
What is the InChIKey of ethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate?
The InChIKey is MHHBOBZWXDGADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O4/c1-3-39-32(37)31-23(12-8-18-40-27-13-7-10-21-9-6-11-22(21)27)24-14-15-25(33)29-28-20(2)34-35-26(28)19-38-17-5-4-16-36(31)30(24)29/h7,10,13-15H,3-6,8-9,11-12,16-19H2,1-2H3,(H,34,35).
What are the key properties of ethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate?
ethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate has a molecular weight of 545.66 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate is sourced from PubChem (CID 167149236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).