4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluorophenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde

C21H20FN3O4S — CID 175183640

IUPAC4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluorophenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde
SMILESO=CC1NN=C(Cc2ccc(F)c(C(=O)N3CCS(=O)(=O)CC3)c2)c2ccccc21
InChIInChI=1S/C21H20FN3O4S/c22-18-6-5-14(11-17(18)21(27)25-7-9-30(28,29)10-8-25)12-19-15-3-1-2-4-16(15)20(13-26)24-23-19/h1-6,11,13,20,24H,7-10,12H2
InChIKeySGOINCUSWJQYMN-UHFFFAOYSA-N
MW429.47 g/mol
LogP1.49
Rot. Bonds4

About 4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluorophenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde

4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluorophenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde (PubChem CID 175183640) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluorophenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluorophenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde
PubChem CID175183640
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluorophenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde
SMILESO=CC1NN=C(Cc2ccc(F)c(C(=O)N3CCS(=O)(=O)CC3)c2)c2ccccc21
InChIInChI=1S/C21H20FN3O4S/c22-18-6-5-14(11-17(18)21(27)25-7-9-30(28,29)10-8-25)12-19-15-3-1-2-4-16(15)20(13-26)24-23-19/h1-6,11,13,20,24H,7-10,12H2
InChIKeySGOINCUSWJQYMN-UHFFFAOYSA-N
XLogP1.49
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-fluoro-3-[1-(hydroxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde
CID 174639197
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 55716352
(2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 113234293
9H-fluoren-9-ylmethyl 1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 58283098
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
[5-(3,4-dihydrophthalazin-1-ylmethyl)-2-fluorophenyl]-piperazin-2-ylmethanone
CID 172753579
tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 155723297
4-[[4-fluoro-3-[4-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 69319466
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(2-fluorophenyl)phenyl]methanone
CID 131950577
(3,4-difluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 110721410

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluorophenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde?
The IUPAC name of 4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluorophenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde (CID 175183640) is 4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluorophenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde.
What is the SMILES notation for 4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluorophenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde?
The canonical SMILES for 4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluorophenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde is O=CC1NN=C(Cc2ccc(F)c(C(=O)N3CCS(=O)(=O)CC3)c2)c2ccccc21.
What is the InChIKey of 4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluorophenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde?
The InChIKey is SGOINCUSWJQYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c22-18-6-5-14(11-17(18)21(27)25-7-9-30(28,29)10-8-25)12-19-15-3-1-2-4-16(15)20(13-26)24-23-19/h1-6,11,13,20,24H,7-10,12H2.
What are the key properties of 4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluorophenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde?
4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluorophenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde has a molecular weight of 429.47 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluorophenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde is sourced from PubChem (CID 175183640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).