11-(3-fluoro-5-hydroxyphenyl)-16-methyl-5-piperidin-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

C25H22FN5O2 — CID 147718892

IUPAC11-(3-fluoro-5-hydroxyphenyl)-16-methyl-5-piperidin-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(-c3cc(O)cc(F)c3)c3c(=O)[nH]c4cc(N5CCCCC5)ccc4c3c12
InChIInChI=1S/C25H22FN5O2/c1-13-20-21-18-6-5-16(31-7-3-2-4-8-31)12-19(18)27-25(33)22(21)23(28-24(20)30-29-13)14-9-15(26)11-17(32)10-14/h5-6,9-12,32H,2-4,7-8H2,1H3,(H,27,33)(H,28,29,30)
InChIKeyGWEHDYIBFWTDQZ-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.76
Rot. Bonds2

About 11-(3-fluoro-5-hydroxyphenyl)-16-methyl-5-piperidin-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-fluoro-5-hydroxyphenyl)-16-methyl-5-piperidin-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 147718892) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 11-(3-fluoro-5-hydroxyphenyl)-16-methyl-5-piperidin-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-fluoro-5-hydroxyphenyl)-16-methyl-5-piperidin-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 CID147718892
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name11-(3-fluoro-5-hydroxyphenyl)-16-methyl-5-piperidin-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(-c3cc(O)cc(F)c3)c3c(=O)[nH]c4cc(N5CCCCC5)ccc4c3c12
InChIInChI=1S/C25H22FN5O2/c1-13-20-21-18-6-5-16(31-7-3-2-4-8-31)12-19(18)27-25(33)22(21)23(28-24(20)30-29-13)14-9-15(26)11-17(32)10-14/h5-6,9-12,32H,2-4,7-8H2,1H3,(H,27,33)(H,28,29,30)
InChIKeyGWEHDYIBFWTDQZ-UHFFFAOYSA-N
XLogP4.76
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-(3-fluoro-5-hydroxyphenyl)-16-methyl-5-piperidin-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 with MolForge

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Related Compounds

Pik-294
CID 24905149
2-{[4-Amino-3-(3-Fluoro-5-Hydroxyphenyl)-1h-Pyrazolo[3,4-D]pyrimidin-1-Yl]methyl}-5-Methyl-3-(2-Methylphenyl)quinazolin-4(3h)-One
CID 25097993
3-((4-Amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-8-methyl-2-o-tolylisoquinolin-1(2H)-one
CID 58008590
3-[[4-Amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one
CID 58008562
3-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)isoquinolin-1-one
CID 58008761
3-[[4-Amino-3-(4-fluoro-3-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methylphenyl)-1(2H)-isoquinolinone
CID 58008855
3-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one
CID 58008857
3-[[4-Amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008977
3-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one
CID 58009059
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one
CID 58009075
2-[[4-Amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 25098265
2-[[4-Amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
CID 44158559

Frequently Asked Questions

What is the IUPAC name of 11-(3-fluoro-5-hydroxyphenyl)-16-methyl-5-piperidin-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-fluoro-5-hydroxyphenyl)-16-methyl-5-piperidin-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 147718892) is 11-(3-fluoro-5-hydroxyphenyl)-16-methyl-5-piperidin-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-fluoro-5-hydroxyphenyl)-16-methyl-5-piperidin-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-fluoro-5-hydroxyphenyl)-16-methyl-5-piperidin-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(-c3cc(O)cc(F)c3)c3c(=O)[nH]c4cc(N5CCCCC5)ccc4c3c12.
What is the InChIKey of 11-(3-fluoro-5-hydroxyphenyl)-16-methyl-5-piperidin-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 GWEHDYIBFWTDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-13-20-21-18-6-5-16(31-7-3-2-4-8-31)12-19(18)27-25(33)22(21)23(28-24(20)30-29-13)14-9-15(26)11-17(32)10-14/h5-6,9-12,32H,2-4,7-8H2,1H3,(H,27,33)(H,28,29,30).
What are the key properties of 11-(3-fluoro-5-hydroxyphenyl)-16-methyl-5-piperidin-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-fluoro-5-hydroxyphenyl)-16-methyl-5-piperidin-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 443.48 g/mol, XLogP of 4.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-fluoro-5-hydroxyphenyl)-16-methyl-5-piperidin-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 147718892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).