[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone

C29H24N2O3 — CID 156812504

IUPAC[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc4c(c3)CN3CN4Cc4cc(O)ccc43)cc2)cc1
InChIInChI=1S/C29H24N2O3/c1-19-2-4-20(5-3-19)29(33)21-6-9-25(10-7-21)34-26-11-13-28-23(15-26)17-31-18-30(28)16-22-14-24(32)8-12-27(22)31/h2-15,32H,16-18H2,1H3
InChIKeyRHVRSIJUNLTVTQ-UHFFFAOYSA-N
MW448.52 g/mol
LogP6.02
Rot. Bonds4

About [4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone

[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone (PubChem CID 156812504) has the molecular formula C29H24N2O3 and a molecular weight of 448.52 g/mol. Its IUPAC name is [4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone
PubChem CID156812504
Molecular FormulaC29H24N2O3
Molecular Weight448.52 g/mol
Exact Mass448.18
IUPAC Name[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc4c(c3)CN3CN4Cc4cc(O)ccc43)cc2)cc1
InChIInChI=1S/C29H24N2O3/c1-19-2-4-20(5-3-19)29(33)21-6-9-25(10-7-21)34-26-11-13-28-23(15-26)17-31-18-30(28)16-22-14-24(32)8-12-27(22)31/h2-15,32H,16-18H2,1H3
InChIKeyRHVRSIJUNLTVTQ-UHFFFAOYSA-N
XLogP6.02
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone with MolForge

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Related Compounds

ethane;[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone;propane
CID 156812503
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)methanone
CID 22389585
ethane;[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)methanone;2-methylpropane
CID 144963303
[4-[3-[4-(4-methylbenzoyl)phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 90192164
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572
[4-[4-[4-[4-[4-[4-[4-(4-methoxyphenoxy)benzoyl]phenoxy]phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 20643575
1-[3-acetyl-5-[4-[4-(4-methylphenoxy)phenoxy]benzoyl]phenyl]ethanone
CID 118516092
[4-[4-(3-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 20682561
1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid
CID 11088185
benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone
CID 158296808
bis[4-[4-(3,5-dimethylphenoxy)phenoxy]phenyl]methanone
CID 118474101
(4-methoxyphenyl)-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methanone;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene;4-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]phenol
CID 157225733

Frequently Asked Questions

What is the IUPAC name of [4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone (CID 156812504) is [4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(Oc3ccc4c(c3)CN3CN4Cc4cc(O)ccc43)cc2)cc1.
What is the InChIKey of [4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone?
The InChIKey is RHVRSIJUNLTVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3/c1-19-2-4-20(5-3-19)29(33)21-6-9-25(10-7-21)34-26-11-13-28-23(15-26)17-31-18-30(28)16-22-14-24(32)8-12-27(22)31/h2-15,32H,16-18H2,1H3.
What are the key properties of [4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone?
[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone has a molecular weight of 448.52 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 156812504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).