1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone

C26H32FN5O5 — CID 90466209

IUPAC1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone
SMILESCOc1ccc(-c2nnn(CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)n2)c(F)c1OC
InChIInChI=1S/C26H32FN5O5/c1-26(2,3)18-13-16(14-19(23(18)35-5)31-9-11-37-12-10-31)20(33)15-32-29-25(28-30-32)17-7-8-21(34-4)24(36-6)22(17)27/h7-8,13-14H,9-12,15H2,1-6H3
InChIKeyASXBBPURHRPYPQ-UHFFFAOYSA-N
MW513.57 g/mol
LogP3.52
Rot. Bonds8

About 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone (PubChem CID 90466209) has the molecular formula C26H32FN5O5 and a molecular weight of 513.57 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone
PubChem CID90466209
Molecular FormulaC26H32FN5O5
Molecular Weight513.57 g/mol
Exact Mass513.24
IUPAC Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone
SMILESCOc1ccc(-c2nnn(CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)n2)c(F)c1OC
InChIInChI=1S/C26H32FN5O5/c1-26(2,3)18-13-16(14-19(23(18)35-5)31-9-11-37-12-10-31)20(33)15-32-29-25(28-30-32)17-7-8-21(34-4)24(36-6)22(17)27/h7-8,13-14H,9-12,15H2,1-6H3
InChIKeyASXBBPURHRPYPQ-UHFFFAOYSA-N
XLogP3.52
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone
CID 90466211
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone
CID 86343126
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone
CID 90466367
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(3-ethylphenyl)tetrazol-2-yl]ethanone
CID 86342284
2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
CID 58136993
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-methylidene-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
CID 143842686
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 66941396
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 86346036
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 90480426
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;ethane
CID 143227209
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-imino-6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 67016846
ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-morpholin-4-ylphenoxy]pentanoate
CID 67137003

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone (CID 90466209) is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone is COc1ccc(-c2nnn(CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)n2)c(F)c1OC.
What is the InChIKey of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone?
The InChIKey is ASXBBPURHRPYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O5/c1-26(2,3)18-13-16(14-19(23(18)35-5)31-9-11-37-12-10-31)20(33)15-32-29-25(28-30-32)17-7-8-21(34-4)24(36-6)22(17)27/h7-8,13-14H,9-12,15H2,1-6H3.
What are the key properties of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone?
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone has a molecular weight of 513.57 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 90466209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).