2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde

C22H22F2N2O — CID 145197567

IUPAC2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde
SMILESCc1c(F)cc(-c2c(CC=O)c(C)c3c4c2cc(C)n4CCN3C)cc1F
InChIInChI=1S/C22H22F2N2O/c1-12-9-17-20(15-10-18(23)14(3)19(24)11-15)16(5-8-27)13(2)21-22(17)26(12)7-6-25(21)4/h8-11H,5-7H2,1-4H3
InChIKeyFINOKISKEJRHDW-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.70
Rot. Bonds3

About 2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde

2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde (PubChem CID 145197567) has the molecular formula C22H22F2N2O and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde
PubChem CID145197567
Molecular FormulaC22H22F2N2O
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde
SMILESCc1c(F)cc(-c2c(CC=O)c(C)c3c4c2cc(C)n4CCN3C)cc1F
InChIInChI=1S/C22H22F2N2O/c1-12-9-17-20(15-10-18(23)14(3)19(24)11-15)16(5-8-27)13(2)21-22(17)26(12)7-6-25(21)4/h8-11H,5-7H2,1-4H3
InChIKeyFINOKISKEJRHDW-UHFFFAOYSA-N
XLogP4.70
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde?
The IUPAC name of 2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde (CID 145197567) is 2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde?
The canonical SMILES for 2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde is Cc1c(F)cc(-c2c(CC=O)c(C)c3c4c2cc(C)n4CCN3C)cc1F.
What is the InChIKey of 2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde?
The InChIKey is FINOKISKEJRHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O/c1-12-9-17-20(15-10-18(23)14(3)19(24)11-15)16(5-8-27)13(2)21-22(17)26(12)7-6-25(21)4/h8-11H,5-7H2,1-4H3.
What are the key properties of 2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde?
2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde has a molecular weight of 368.43 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-difluoro-4-methylphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde is sourced from PubChem (CID 145197567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).