9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine

C22H25F3N4OS — CID 145417785

IUPAC9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine
SMILESCNC(CN)Cc1cccc(F)c1.Cc1cnn2c1-c1cc(C=O)sc1C(F)(F)CC2
InChIInChI=1S/C12H10F2N2OS.C10H15FN2/c1-7-5-15-16-3-2-12(13,14)11-9(10(7)16)4-8(6-17)18-11;1-13-10(7-12)6-8-3-2-4-9(11)5-8/h4-6H,2-3H2,1H3;2-5,10,13H,6-7,12H2,1H3
InChIKeyKSBXJMWCOKLISJ-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.14
Rot. Bonds5

About 9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine

9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine (PubChem CID 145417785) has the molecular formula C22H25F3N4OS and a molecular weight of 450.53 g/mol. Its IUPAC name is 9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine
PubChem CID145417785
Molecular FormulaC22H25F3N4OS
Molecular Weight450.53 g/mol
Exact Mass450.17
IUPAC Name9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine
SMILESCNC(CN)Cc1cccc(F)c1.Cc1cnn2c1-c1cc(C=O)sc1C(F)(F)CC2
InChIInChI=1S/C12H10F2N2OS.C10H15FN2/c1-7-5-15-16-3-2-12(13,14)11-9(10(7)16)4-8(6-17)18-11;1-13-10(7-12)6-8-3-2-4-9(11)5-8/h4-6H,2-3H2,1H3;2-5,10,13H,6-7,12H2,1H3
InChIKeyKSBXJMWCOKLISJ-UHFFFAOYSA-N
XLogP4.14
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine with MolForge

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Related Compounds

N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 138568060
(3R)-3-(aminomethyl)-1-(3-chloro-9,9-difluoro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(3-fluorophenyl)butan-1-one;(3R)-3-(aminomethyl)-1-(3-chloro-9-hydroxy-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(3-fluorophenyl)butan-1-one;(3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(3-fluorophenyl)butan-1-one;(3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one;(3R)-3-(aminomethyl)-4-(3,4-difluorophenyl)-1-(3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)butan-1-one;12-[(3R)-3-(aminomethyl)-4-(3-fluorophenyl)butanoyl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-9-one
CID 161037083
N-[(2S)-4-amino-1-(3-fluorophenyl)butan-2-yl]-3-(trifluoromethyl)-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 139355488
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride
CID 46843056
[1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-2-yl]hydrazine
CID 105204779
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-5-carboxamide
CID 75044673
1-(5-bromo-2-pyridinyl)-3-(3-fluorophenyl)-N-methylpropan-2-amine
CID 104801496
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide
CID 163287306
1-(3-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105095850
1-N,1-N-diethyl-4-(3-fluorophenyl)-3-N-methylbutane-1,3-diamine
CID 79087242
(2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine
CID 151033260
2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one
CID 78110430

Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine?
The IUPAC name of 9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine (CID 145417785) is 9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine.
What is the SMILES notation for 9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine?
The canonical SMILES for 9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine is CNC(CN)Cc1cccc(F)c1.Cc1cnn2c1-c1cc(C=O)sc1C(F)(F)CC2.
What is the InChIKey of 9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine?
The InChIKey is KSBXJMWCOKLISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2OS.C10H15FN2/c1-7-5-15-16-3-2-12(13,14)11-9(10(7)16)4-8(6-17)18-11;1-13-10(7-12)6-8-3-2-4-9(11)5-8/h4-6H,2-3H2,1H3;2-5,10,13H,6-7,12H2,1H3.
What are the key properties of 9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine?
9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine has a molecular weight of 450.53 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine is sourced from PubChem (CID 145417785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).