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

C24H23FN2O3S — CID 58992877

IUPAC4-(4-fluorophenyl)-6-methylsulfonyl-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CN(S(C)(=O)=O)Cc1ccccc1-2
InChIInChI=1S/C24H23FN2O3S/c1-15(2)23-21(14-28)22(16-8-10-18(25)11-9-16)20-13-27(31(3,29)30)12-17-6-4-5-7-19(17)24(20)26-23/h4-11,14-15H,12-13H2,1-3H3
InChIKeyIMVQQRXTIRZRPW-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.77
Rot. Bonds4

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

4-(4-fluorophenyl)-6-methylsulfonyl-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde (PubChem CID 58992877) has the molecular formula C24H23FN2O3S and a molecular weight of 438.52 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-methylsulfonyl-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-methylsulfonyl-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde
PubChem CID58992877
Molecular FormulaC24H23FN2O3S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC Name4-(4-fluorophenyl)-6-methylsulfonyl-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CN(S(C)(=O)=O)Cc1ccccc1-2
InChIInChI=1S/C24H23FN2O3S/c1-15(2)23-21(14-28)22(16-8-10-18(25)11-9-16)20-13-27(31(3,29)30)12-17-6-4-5-7-19(17)24(20)26-23/h4-11,14-15H,12-13H2,1-3H3
InChIKeyIMVQQRXTIRZRPW-UHFFFAOYSA-N
XLogP4.77
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde
CID 58992951
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
5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-ylpyridine-3-carbaldehyde
CID 21471309
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
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
benzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate
CID 89099571
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
propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate
CID 59893867
3-(4-fluorophenyl)-13-nitro-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde;3-(4-fluorophenyl)-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carbaldehyde;nitric acid
CID 157095703
2-chloro-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carbaldehyde
CID 141264247

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-methylsulfonyl-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde?
The IUPAC name of 4-(4-fluorophenyl)-6-methylsulfonyl-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde (CID 58992877) is 4-(4-fluorophenyl)-6-methylsulfonyl-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde.
What is the SMILES notation for 4-(4-fluorophenyl)-6-methylsulfonyl-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde?
The canonical SMILES for 4-(4-fluorophenyl)-6-methylsulfonyl-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CN(S(C)(=O)=O)Cc1ccccc1-2.
What is the InChIKey of 4-(4-fluorophenyl)-6-methylsulfonyl-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde?
The InChIKey is IMVQQRXTIRZRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3S/c1-15(2)23-21(14-28)22(16-8-10-18(25)11-9-16)20-13-27(31(3,29)30)12-17-6-4-5-7-19(17)24(20)26-23/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of 4-(4-fluorophenyl)-6-methylsulfonyl-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde?
4-(4-fluorophenyl)-6-methylsulfonyl-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde has a molecular weight of 438.52 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-methylsulfonyl-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde is sourced from PubChem (CID 58992877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).