4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde

C27H28FN3O2 — CID 87061045

IUPAC4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde
SMILESO=CC12CCC(CC(=O)N3CCc4c(n(Cc5ccc(F)cc5)c5ncccc45)C3)(CC1)C2
InChIInChI=1S/C27H28FN3O2/c28-20-5-3-19(4-6-20)15-31-23-16-30(13-7-21(23)22-2-1-12-29-25(22)31)24(33)14-26-8-10-27(17-26,18-32)11-9-26/h1-6,12,18H,7-11,13-17H2
InChIKeyRLIZPOJKPJQPDM-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.65
Rot. Bonds5

About 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde

4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde (PubChem CID 87061045) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde
PubChem CID87061045
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde
SMILESO=CC12CCC(CC(=O)N3CCc4c(n(Cc5ccc(F)cc5)c5ncccc45)C3)(CC1)C2
InChIInChI=1S/C27H28FN3O2/c28-20-5-3-19(4-6-20)15-31-23-16-30(13-7-21(23)22-2-1-12-29-25(22)31)24(33)14-26-8-10-27(17-26,18-32)11-9-26/h1-6,12,18H,7-11,13-17H2
InChIKeyRLIZPOJKPJQPDM-UHFFFAOYSA-N
XLogP4.65
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde with MolForge

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Related Compounds

4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 56597674
amino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate
CID 126659155
4-[2-[8-[(3-methylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
CID 163761339
2-cyclohexyl-1-[8-[[4-(difluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone
CID 121468571
[4-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate
CID 121468762
2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid
CID 121468640
6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal
CID 87061050
3,3-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid
CID 121468562
4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid
CID 56597978
2-methyl-4-[2-oxo-2-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
CID 121468534
ethyl 6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoate
CID 77149218
2-cyclohexyl-1-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone
CID 121468553

Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde?
The IUPAC name of 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde (CID 87061045) is 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde.
What is the SMILES notation for 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde?
The canonical SMILES for 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde is O=CC12CCC(CC(=O)N3CCc4c(n(Cc5ccc(F)cc5)c5ncccc45)C3)(CC1)C2.
What is the InChIKey of 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde?
The InChIKey is RLIZPOJKPJQPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c28-20-5-3-19(4-6-20)15-31-23-16-30(13-7-21(23)22-2-1-12-29-25(22)31)24(33)14-26-8-10-27(17-26,18-32)11-9-26/h1-6,12,18H,7-11,13-17H2.
What are the key properties of 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde?
4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde has a molecular weight of 445.54 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde is sourced from PubChem (CID 87061045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).