11-(3-ethoxy-5-fluorophenyl)-8-ethyl-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one

C36H37FN6O3 — CID 70912709

IUPAC11-(3-ethoxy-5-fluorophenyl)-8-ethyl-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
SMILESCCOc1cc(F)cc(-c2nc3c(c(C)nn3Cc3ccc(OC)cc3)c3c2c(=O)n(CC)c2cc(N4CCNCC4)ccc32)c1
InChIInChI=1S/C36H37FN6O3/c1-5-42-30-20-26(41-15-13-38-14-16-41)9-12-29(30)32-31-22(3)40-43(21-23-7-10-27(45-4)11-8-23)35(31)39-34(33(32)36(42)44)24-17-25(37)19-28(18-24)46-6-2/h7-12,17-20,38H,5-6,13-16,21H2,1-4H3
InChIKeyAPRGSSXPYDQJTK-UHFFFAOYSA-N
MW620.73 g/mol
LogP5.90
Rot. Bonds8

About 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one

11-(3-ethoxy-5-fluorophenyl)-8-ethyl-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (PubChem CID 70912709) has the molecular formula C36H37FN6O3 and a molecular weight of 620.73 g/mol. Its IUPAC name is 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.

Molecular Properties

Compound Name11-(3-ethoxy-5-fluorophenyl)-8-ethyl-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
PubChem CID70912709
Molecular FormulaC36H37FN6O3
Molecular Weight620.73 g/mol
Exact Mass620.29
IUPAC Name11-(3-ethoxy-5-fluorophenyl)-8-ethyl-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
SMILESCCOc1cc(F)cc(-c2nc3c(c(C)nn3Cc3ccc(OC)cc3)c3c2c(=O)n(CC)c2cc(N4CCNCC4)ccc32)c1
InChIInChI=1S/C36H37FN6O3/c1-5-42-30-20-26(41-15-13-38-14-16-41)9-12-29(30)32-31-22(3)40-43(21-23-7-10-27(45-4)11-8-23)35(31)39-34(33(32)36(42)44)24-17-25(37)19-28(18-24)46-6-2/h7-12,17-20,38H,5-6,13-16,21H2,1-4H3
InChIKeyAPRGSSXPYDQJTK-UHFFFAOYSA-N
XLogP5.90
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The IUPAC name of 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (CID 70912709) is 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.
What is the SMILES notation for 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The canonical SMILES for 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is CCOc1cc(F)cc(-c2nc3c(c(C)nn3Cc3ccc(OC)cc3)c3c2c(=O)n(CC)c2cc(N4CCNCC4)ccc32)c1.
What is the InChIKey of 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The InChIKey is APRGSSXPYDQJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN6O3/c1-5-42-30-20-26(41-15-13-38-14-16-41)9-12-29(30)32-31-22(3)40-43(21-23-7-10-27(45-4)11-8-23)35(31)39-34(33(32)36(42)44)24-17-25(37)19-28(18-24)46-6-2/h7-12,17-20,38H,5-6,13-16,21H2,1-4H3.
What are the key properties of 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
11-(3-ethoxy-5-fluorophenyl)-8-ethyl-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one has a molecular weight of 620.73 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-ethoxy-5-fluorophenyl)-8-ethyl-14-[(4-methoxyphenyl)methyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is sourced from PubChem (CID 70912709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).