14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene

C27H31FN4O3 — CID 135890987

IUPAC14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene
SMILESC/C(=C\c1cccc(F)c1)CN1CCN(CC2ON=C3c4cc5c(cc4OCC32)NCCO5)CC1
InChIInChI=1S/C27H31FN4O3/c1-18(11-19-3-2-4-20(28)12-19)15-31-6-8-32(9-7-31)16-26-22-17-34-24-14-23-25(33-10-5-29-23)13-21(24)27(22)30-35-26/h2-4,11-14,22,26,29H,5-10,15-17H2,1H3/b18-11+
InChIKeyKNWZEWRGVXVZSD-WOJGMQOQSA-N
MW478.57 g/mol
LogP3.46
Rot. Bonds5

About 14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene

14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene (PubChem CID 135890987) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene.

Molecular Properties

Compound Name14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene
PubChem CID135890987
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene
SMILESC/C(=C\c1cccc(F)c1)CN1CCN(CC2ON=C3c4cc5c(cc4OCC32)NCCO5)CC1
InChIInChI=1S/C27H31FN4O3/c1-18(11-19-3-2-4-20(28)12-19)15-31-6-8-32(9-7-31)16-26-22-17-34-24-14-23-25(33-10-5-29-23)13-21(24)27(22)30-35-26/h2-4,11-14,22,26,29H,5-10,15-17H2,1H3/b18-11+
InChIKeyKNWZEWRGVXVZSD-WOJGMQOQSA-N
XLogP3.46
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene?
The IUPAC name of 14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene (CID 135890987) is 14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene.
What is the SMILES notation for 14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene?
The canonical SMILES for 14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene is C/C(=C\c1cccc(F)c1)CN1CCN(CC2ON=C3c4cc5c(cc4OCC32)NCCO5)CC1.
What is the InChIKey of 14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene?
The InChIKey is KNWZEWRGVXVZSD-WOJGMQOQSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-18(11-19-3-2-4-20(28)12-19)15-31-6-8-32(9-7-31)16-26-22-17-34-24-14-23-25(33-10-5-29-23)13-21(24)27(22)30-35-26/h2-4,11-14,22,26,29H,5-10,15-17H2,1H3/b18-11+.
What are the key properties of 14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene?
14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene has a molecular weight of 478.57 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene is sourced from PubChem (CID 135890987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).