12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene

C26H25FN4O2 — CID 175526644

IUPAC12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene
SMILESCOc1cc(F)cc(-c2c[nH]c3ncc4c(c23)OCc2cc(N3CCN(C)CC3)ccc2-4)c1
InChIInChI=1S/C26H25FN4O2/c1-30-5-7-31(8-6-30)19-3-4-21-17(10-19)15-33-25-23(21)14-29-26-24(25)22(13-28-26)16-9-18(27)12-20(11-16)32-2/h3-4,9-14H,5-8,15H2,1-2H3,(H,28,29)
InChIKeyLSHCDCQHEIYCFK-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.69
Rot. Bonds3

About 12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene

12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene (PubChem CID 175526644) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene.

Molecular Properties

Compound Name12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene
PubChem CID175526644
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene
SMILESCOc1cc(F)cc(-c2c[nH]c3ncc4c(c23)OCc2cc(N3CCN(C)CC3)ccc2-4)c1
InChIInChI=1S/C26H25FN4O2/c1-30-5-7-31(8-6-30)19-3-4-21-17(10-19)15-33-25-23(21)14-29-26-24(25)22(13-28-26)16-9-18(27)12-20(11-16)32-2/h3-4,9-14H,5-8,15H2,1-2H3,(H,28,29)
InChIKeyLSHCDCQHEIYCFK-UHFFFAOYSA-N
XLogP4.69
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene with MolForge

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Related Compounds

4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid
CID 175461422
2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine
CID 158135556
3,5-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
CID 175584716
2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole
CID 146274463
6-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)furo[2,3-d]pyrimidine
CID 142215854
3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 138754280
4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine
CID 140761605
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717
4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
CID 136640626
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3-oxazole
CID 48631704
4-(3-fluoro-5-methoxyphenyl)-1-methylpyrazol-5-amine
CID 117315496
1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane
CID 91526375

Frequently Asked Questions

What is the IUPAC name of 12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene?
The IUPAC name of 12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene (CID 175526644) is 12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene.
What is the SMILES notation for 12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene?
The canonical SMILES for 12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene is COc1cc(F)cc(-c2c[nH]c3ncc4c(c23)OCc2cc(N3CCN(C)CC3)ccc2-4)c1.
What is the InChIKey of 12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene?
The InChIKey is LSHCDCQHEIYCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-30-5-7-31(8-6-30)19-3-4-21-17(10-19)15-33-25-23(21)14-29-26-24(25)22(13-28-26)16-9-18(27)12-20(11-16)32-2/h3-4,9-14H,5-8,15H2,1-2H3,(H,28,29).
What are the key properties of 12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene?
12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene has a molecular weight of 444.51 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene is sourced from PubChem (CID 175526644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).