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

C35H40FN3O4 — CID 155330770

IUPACethyl (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
SMILES[H]/N=C(CC)/C1=C(\N)COCCCCn2c(C(=O)OCC)c(CCCOc3cccc4cc(F)ccc34)c3ccc(C)c1c32
InChIInChI=1S/C35H40FN3O4/c1-4-28(37)32-29(38)21-41-18-7-6-17-39-33-27(15-13-22(3)31(32)33)26(34(39)35(40)42-5-2)11-9-19-43-30-12-8-10-23-20-24(36)14-16-25(23)30/h8,10,12-16,20,37H,4-7,9,11,17-19,21,38H2,1-3H3/b32-29+,37-28+
InChIKeyVJRFIYNLVHDASB-RJHHRJCZSA-N
MW585.72 g/mol
LogP7.34
Rot. Bonds9

About 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

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 (PubChem CID 155330770) has the molecular formula C35H40FN3O4 and a molecular weight of 585.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID155330770
Molecular FormulaC35H40FN3O4
Molecular Weight585.72 g/mol
Exact Mass585.30
IUPAC Nameethyl (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
SMILES[H]/N=C(CC)/C1=C(\N)COCCCCn2c(C(=O)OCC)c(CCCOc3cccc4cc(F)ccc34)c3ccc(C)c1c32
InChIInChI=1S/C35H40FN3O4/c1-4-28(37)32-29(38)21-41-18-7-6-17-39-33-27(15-13-22(3)31(32)33)26(34(39)35(40)42-5-2)11-9-19-43-30-12-8-10-23-20-24(36)14-16-25(23)30/h8,10,12-16,20,37H,4-7,9,11,17-19,21,38H2,1-3H3/b32-29+,37-28+
InChIKeyVJRFIYNLVHDASB-RJHHRJCZSA-N
XLogP7.34
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.72
LogP ≤ 57.34
H-Bond Donors ≤ 52
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(CC)/C1=C(\N)COCCCCn2c(C(=O)OCC)c(CCCOc3cccc4cc(F)ccc34)c3ccc(C)c1c32.
What is the InChIKey of 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?
The InChIKey is VJRFIYNLVHDASB-RJHHRJCZSA-N. The full InChI is InChI=1S/C35H40FN3O4/c1-4-28(37)32-29(38)21-41-18-7-6-17-39-33-27(15-13-22(3)31(32)33)26(34(39)35(40)42-5-2)11-9-19-43-30-12-8-10-23-20-24(36)14-16-25(23)30/h8,10,12-16,20,37H,4-7,9,11,17-19,21,38H2,1-3H3/b32-29+,37-28+.
What are the key properties of 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?
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 has a molecular weight of 585.72 g/mol, XLogP of 7.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155330770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).