11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one

C24H22FN5O2 — CID 53332055

IUPAC11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one
SMILESCCCCOc1ccc(-c2cc3c4nn(Cc5ccc(F)cc5)c(=O)n4ccn3n2)cc1
InChIInChI=1S/C24H22FN5O2/c1-2-3-14-32-20-10-6-18(7-11-20)21-15-22-23-27-30(16-17-4-8-19(25)9-5-17)24(31)28(23)12-13-29(22)26-21/h4-13,15H,2-3,14,16H2,1H3
InChIKeyINUKLHOAJJMDIH-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.18
Rot. Bonds7

About 11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one

11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one (PubChem CID 53332055) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one.

Molecular Properties

Compound Name11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one
PubChem CID53332055
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one
SMILESCCCCOc1ccc(-c2cc3c4nn(Cc5ccc(F)cc5)c(=O)n4ccn3n2)cc1
InChIInChI=1S/C24H22FN5O2/c1-2-3-14-32-20-10-6-18(7-11-20)21-15-22-23-27-30(16-17-4-8-19(25)9-5-17)24(31)28(23)12-13-29(22)26-21/h4-13,15H,2-3,14,16H2,1H3
InChIKeyINUKLHOAJJMDIH-UHFFFAOYSA-N
XLogP4.18
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one with MolForge

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Related Compounds

11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one
CID 53332047
2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide
CID 53334425
N-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide
CID 95184702
2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide
CID 53334409
11-(4-butoxyphenyl)-5-[(2,4-difluorophenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
CID 53332160
2-(2-butoxyphenyl)-5-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53092949
methyl 4-[[2-[11-(4-fluorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetyl]amino]benzoate
CID 45499883
N-(3-chloro-4-methylphenyl)-2-[11-(4-fluorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide
CID 56685309
2-[11-(4-fluorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(3-methylphenyl)acetamide
CID 56685285
2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 45499500
2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-methoxyphenyl)acetamide
CID 56684962
2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53092928

Frequently Asked Questions

What is the IUPAC name of 11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one?
The IUPAC name of 11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one (CID 53332055) is 11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one.
What is the SMILES notation for 11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one?
The canonical SMILES for 11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one is CCCCOc1ccc(-c2cc3c4nn(Cc5ccc(F)cc5)c(=O)n4ccn3n2)cc1.
What is the InChIKey of 11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one?
The InChIKey is INUKLHOAJJMDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-2-3-14-32-20-10-6-18(7-11-20)21-15-22-23-27-30(16-17-4-8-19(25)9-5-17)24(31)28(23)12-13-29(22)26-21/h4-13,15H,2-3,14,16H2,1H3.
What are the key properties of 11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one?
11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one has a molecular weight of 431.47 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one is sourced from PubChem (CID 53332055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).