11-[3-(fluoromethyl)-4-hydroxyphenyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one

C25H23FN6O2 — CID 136644143

IUPAC11-[3-(fluoromethyl)-4-hydroxyphenyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one
SMILESCc1[nH]nc2nc(-c3ccc(O)c(CF)c3)c3c(=O)[nH]c4cc(N5CCNCC5)ccc4c3c12
InChIInChI=1S/C25H23FN6O2/c1-13-20-21-17-4-3-16(32-8-6-27-7-9-32)11-18(17)28-25(34)22(21)23(29-24(20)31-30-13)14-2-5-19(33)15(10-14)12-26/h2-5,10-11,27,33H,6-9,12H2,1H3,(H,28,34)(H,29,30,31)
InChIKeyWCTGQTVSHQRAKO-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.51
Rot. Bonds3

About 11-[3-(fluoromethyl)-4-hydroxyphenyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one

11-[3-(fluoromethyl)-4-hydroxyphenyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one (PubChem CID 136644143) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 11-[3-(fluoromethyl)-4-hydroxyphenyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one.

Molecular Properties

Compound Name11-[3-(fluoromethyl)-4-hydroxyphenyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one
PubChem CID136644143
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name11-[3-(fluoromethyl)-4-hydroxyphenyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one
SMILESCc1[nH]nc2nc(-c3ccc(O)c(CF)c3)c3c(=O)[nH]c4cc(N5CCNCC5)ccc4c3c12
InChIInChI=1S/C25H23FN6O2/c1-13-20-21-17-4-3-16(32-8-6-27-7-9-32)11-18(17)28-25(34)22(21)23(29-24(20)31-30-13)14-2-5-19(33)15(10-14)12-26/h2-5,10-11,27,33H,6-9,12H2,1H3,(H,28,34)(H,29,30,31)
InChIKeyWCTGQTVSHQRAKO-UHFFFAOYSA-N
XLogP3.51
TPSA109.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(fluoromethyl)-4-hydroxyphenyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one?
The IUPAC name of 11-[3-(fluoromethyl)-4-hydroxyphenyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one (CID 136644143) is 11-[3-(fluoromethyl)-4-hydroxyphenyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one.
What is the SMILES notation for 11-[3-(fluoromethyl)-4-hydroxyphenyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one?
The canonical SMILES for 11-[3-(fluoromethyl)-4-hydroxyphenyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one is Cc1[nH]nc2nc(-c3ccc(O)c(CF)c3)c3c(=O)[nH]c4cc(N5CCNCC5)ccc4c3c12.
What is the InChIKey of 11-[3-(fluoromethyl)-4-hydroxyphenyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one?
The InChIKey is WCTGQTVSHQRAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-13-20-21-17-4-3-16(32-8-6-27-7-9-32)11-18(17)28-25(34)22(21)23(29-24(20)31-30-13)14-2-5-19(33)15(10-14)12-26/h2-5,10-11,27,33H,6-9,12H2,1H3,(H,28,34)(H,29,30,31).
What are the key properties of 11-[3-(fluoromethyl)-4-hydroxyphenyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one?
11-[3-(fluoromethyl)-4-hydroxyphenyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one has a molecular weight of 458.50 g/mol, XLogP of 3.51, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(fluoromethyl)-4-hydroxyphenyl]-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one is sourced from PubChem (CID 136644143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).