4-(2,3-difluoroanilino)-8-methyl-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)naphthalene-1-carbaldehyde

C23H20F2N2O2 — CID 88921304

IUPAC4-(2,3-difluoroanilino)-8-methyl-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)naphthalene-1-carbaldehyde
SMILESCc1cccc2c(Nc3cccc(F)c3F)cc(N3CC4CC3CO4)c(C=O)c12
InChIInChI=1S/C23H20F2N2O2/c1-13-4-2-5-16-20(26-19-7-3-6-18(24)23(19)25)9-21(17(11-28)22(13)16)27-10-15-8-14(27)12-29-15/h2-7,9,11,14-15,26H,8,10,12H2,1H3
InChIKeyMDQFDXXWZCESHF-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.96
Rot. Bonds4

About 4-(2,3-difluoroanilino)-8-methyl-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)naphthalene-1-carbaldehyde

4-(2,3-difluoroanilino)-8-methyl-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)naphthalene-1-carbaldehyde (PubChem CID 88921304) has the molecular formula C23H20F2N2O2 and a molecular weight of 394.42 g/mol. Its IUPAC name is 4-(2,3-difluoroanilino)-8-methyl-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name4-(2,3-difluoroanilino)-8-methyl-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)naphthalene-1-carbaldehyde
PubChem CID88921304
Molecular FormulaC23H20F2N2O2
Molecular Weight394.42 g/mol
Exact Mass394.15
IUPAC Name4-(2,3-difluoroanilino)-8-methyl-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)naphthalene-1-carbaldehyde
SMILESCc1cccc2c(Nc3cccc(F)c3F)cc(N3CC4CC3CO4)c(C=O)c12
InChIInChI=1S/C23H20F2N2O2/c1-13-4-2-5-16-20(26-19-7-3-6-18(24)23(19)25)9-21(17(11-28)22(13)16)27-10-15-8-14(27)12-29-15/h2-7,9,11,14-15,26H,8,10,12H2,1H3
InChIKeyMDQFDXXWZCESHF-UHFFFAOYSA-N
XLogP4.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoroanilino)-8-methyl-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)naphthalene-1-carbaldehyde?
The IUPAC name of 4-(2,3-difluoroanilino)-8-methyl-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)naphthalene-1-carbaldehyde (CID 88921304) is 4-(2,3-difluoroanilino)-8-methyl-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)naphthalene-1-carbaldehyde.
What is the SMILES notation for 4-(2,3-difluoroanilino)-8-methyl-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)naphthalene-1-carbaldehyde?
The canonical SMILES for 4-(2,3-difluoroanilino)-8-methyl-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)naphthalene-1-carbaldehyde is Cc1cccc2c(Nc3cccc(F)c3F)cc(N3CC4CC3CO4)c(C=O)c12.
What is the InChIKey of 4-(2,3-difluoroanilino)-8-methyl-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)naphthalene-1-carbaldehyde?
The InChIKey is MDQFDXXWZCESHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O2/c1-13-4-2-5-16-20(26-19-7-3-6-18(24)23(19)25)9-21(17(11-28)22(13)16)27-10-15-8-14(27)12-29-15/h2-7,9,11,14-15,26H,8,10,12H2,1H3.
What are the key properties of 4-(2,3-difluoroanilino)-8-methyl-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)naphthalene-1-carbaldehyde?
4-(2,3-difluoroanilino)-8-methyl-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)naphthalene-1-carbaldehyde has a molecular weight of 394.42 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoroanilino)-8-methyl-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)naphthalene-1-carbaldehyde is sourced from PubChem (CID 88921304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).