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

C34H38FN3O4 — CID 167040467

IUPACethyl (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
SMILESC=C1/C(C)=N/NCCOCCCCn2c(C(=O)OCC)c(CCCOc3cccc4cc(F)ccc34)c3cccc1c32
InChIInChI=1S/C34H38FN3O4/c1-4-41-34(39)33-30(13-9-20-42-31-14-7-10-25-22-26(35)15-16-28(25)31)29-12-8-11-27-23(2)24(3)37-36-17-21-40-19-6-5-18-38(33)32(27)29/h7-8,10-12,14-16,22,36H,2,4-6,9,13,17-21H2,1,3H3/b37-24+
InChIKeyWIXQGVCUZWILIL-HWLOXFRGSA-N
MW571.69 g/mol
LogP6.91
Rot. Bonds7

About 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

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 (PubChem CID 167040467) has the molecular formula C34H38FN3O4 and a molecular weight of 571.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID167040467
Molecular FormulaC34H38FN3O4
Molecular Weight571.69 g/mol
Exact Mass571.28
IUPAC Nameethyl (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
SMILESC=C1/C(C)=N/NCCOCCCCn2c(C(=O)OCC)c(CCCOc3cccc4cc(F)ccc34)c3cccc1c32
InChIInChI=1S/C34H38FN3O4/c1-4-41-34(39)33-30(13-9-20-42-31-14-7-10-25-22-26(35)15-16-28(25)31)29-12-8-11-27-23(2)24(3)37-36-17-21-40-19-6-5-18-38(33)32(27)29/h7-8,10-12,14-16,22,36H,2,4-6,9,13,17-21H2,1,3H3/b37-24+
InChIKeyWIXQGVCUZWILIL-HWLOXFRGSA-N
XLogP6.91
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1/C(C)=N/NCCOCCCCn2c(C(=O)OCC)c(CCCOc3cccc4cc(F)ccc34)c3cccc1c32.
What is the InChIKey of 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?
The InChIKey is WIXQGVCUZWILIL-HWLOXFRGSA-N. The full InChI is InChI=1S/C34H38FN3O4/c1-4-41-34(39)33-30(13-9-20-42-31-14-7-10-25-22-26(35)15-16-28(25)31)29-12-8-11-27-23(2)24(3)37-36-17-21-40-19-6-5-18-38(33)32(27)29/h7-8,10-12,14-16,22,36H,2,4-6,9,13,17-21H2,1,3H3/b37-24+.
What are the key properties of 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?
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 has a molecular weight of 571.69 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167040467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).