4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde

C23H19FN2O2 — CID 58992951

IUPAC4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CNC(=O)c1ccccc1-2
InChIInChI=1S/C23H19FN2O2/c1-13(2)21-19(12-27)20(14-7-9-15(24)10-8-14)18-11-25-23(28)17-6-4-3-5-16(17)22(18)26-21/h3-10,12-13H,11H2,1-2H3,(H,25,28)
InChIKeyUGLVPUKFGUSSMH-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.73
Rot. Bonds3

About 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde

4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde (PubChem CID 58992951) has the molecular formula C23H19FN2O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde.

Molecular Properties

Compound Name4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde
PubChem CID58992951
Molecular FormulaC23H19FN2O2
Molecular Weight374.42 g/mol
Exact Mass374.14
IUPAC Name4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CNC(=O)c1ccccc1-2
InChIInChI=1S/C23H19FN2O2/c1-13(2)21-19(12-27)20(14-7-9-15(24)10-8-14)18-11-25-23(28)17-6-4-3-5-16(17)22(18)26-21/h3-10,12-13H,11H2,1-2H3,(H,25,28)
InChIKeyUGLVPUKFGUSSMH-UHFFFAOYSA-N
XLogP4.73
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-6-methylsulfonyl-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde
CID 58992877
5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-ylpyridine-3-carbaldehyde
CID 21471309
6-(4-fluorophenyl)-4-propan-2-yl-14-sulfanyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carbaldehyde
CID 89099526
6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde
CID 58992889
4-(4-fluorophenyl)-8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-1,6-naphthyridine-3-carbaldehyde
CID 89099570
4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine
CID 21362639
2-chloro-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carbaldehyde
CID 141264247
2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde
CID 19004465
(E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal
CID 15924228
6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid
CID 67735688
dichloromethane;12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carbaldehyde;[12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl]methanol
CID 160998607
5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene
CID 21357575

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde?
The IUPAC name of 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde (CID 58992951) is 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde.
What is the SMILES notation for 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde?
The canonical SMILES for 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CNC(=O)c1ccccc1-2.
What is the InChIKey of 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde?
The InChIKey is UGLVPUKFGUSSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2/c1-13(2)21-19(12-27)20(14-7-9-15(24)10-8-14)18-11-25-23(28)17-6-4-3-5-16(17)22(18)26-21/h3-10,12-13H,11H2,1-2H3,(H,25,28).
What are the key properties of 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde?
4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde has a molecular weight of 374.42 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde is sourced from PubChem (CID 58992951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).