5-chloro-N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-fluorobenzamide

C23H15Cl2FN4O2S — CID 19699076

IUPAC5-chloro-N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3sccc32)c(Cl)c1)c1cc(Cl)ccc1F
InChIInChI=1S/C23H15Cl2FN4O2S/c24-13-1-4-18(26)16(9-13)22(31)28-14-2-3-15(17(25)10-14)23(32)30-7-5-12-11-27-29-20(12)21-19(30)6-8-33-21/h1-4,6,8-11H,5,7H2,(H,27,29)(H,28,31)
InChIKeyHAUDSCFTEURAFA-UHFFFAOYSA-N
MW501.37 g/mol
LogP6.04
Rot. Bonds3

About 5-chloro-N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-fluorobenzamide

5-chloro-N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-fluorobenzamide (PubChem CID 19699076) has the molecular formula C23H15Cl2FN4O2S and a molecular weight of 501.37 g/mol. Its IUPAC name is 5-chloro-N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-chloro-N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-fluorobenzamide
PubChem CID19699076
Molecular FormulaC23H15Cl2FN4O2S
Molecular Weight501.37 g/mol
Exact Mass500.03
IUPAC Name5-chloro-N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3sccc32)c(Cl)c1)c1cc(Cl)ccc1F
InChIInChI=1S/C23H15Cl2FN4O2S/c24-13-1-4-18(26)16(9-13)22(31)28-14-2-3-15(17(25)10-14)23(32)30-7-5-12-11-27-29-20(12)21-19(30)6-8-33-21/h1-4,6,8-11H,5,7H2,(H,27,29)(H,28,31)
InChIKeyHAUDSCFTEURAFA-UHFFFAOYSA-N
XLogP6.04
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.37
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-chloro-N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-fluorobenzamide with MolForge

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Related Compounds

N-[4-[(4,5-Dihydropyrazolo[3,4-d]thieno[3,2-b]azepin-6(1H)-yl)carbonyl]-3-chlorophenyl]-5-fluoro-2-methylbenzamide
CID 9805201
2-Chloro-N-[4-(4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-4-fluoro-benzamide
CID 19699060
N-[4-(4,5-Dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-2-methyl-benzamide
CID 19699093
N-[4-(4,5-Dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-5-fluoro-2-methyl-benzamide
CID 19699097
2,4-Dichloro-N-[4-(2-methyl-4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-benzamide
CID 19699133
N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-phenylbenzamide
CID 10098338
2-chloro-5-fluoro-N-[4-(4-thia-1,8,13-triazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl)phenyl]benzamide
CID 18933099
2-chloro-N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-4-fluorobenzamide
CID 18940513
N-[4-[8-fluoro-2-(1H-pyrazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]acetamide
CID 137389114
(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(thiophen-2-ylmethyl)acetamide
CID 140014106
N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-3-fluorobenzamide
CID 141890153
5-Chloro-2-fluoro-N-[2-methyl-5-(1H-pyrazol-5-YL)thiophen-3-YL]benzamide
CID 53163527

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-fluorobenzamide?
The IUPAC name of 5-chloro-N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-fluorobenzamide (CID 19699076) is 5-chloro-N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-fluorobenzamide.
What is the SMILES notation for 5-chloro-N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-fluorobenzamide?
The canonical SMILES for 5-chloro-N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-fluorobenzamide is O=C(Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3sccc32)c(Cl)c1)c1cc(Cl)ccc1F.
What is the InChIKey of 5-chloro-N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-fluorobenzamide?
The InChIKey is HAUDSCFTEURAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2FN4O2S/c24-13-1-4-18(26)16(9-13)22(31)28-14-2-3-15(17(25)10-14)23(32)30-7-5-12-11-27-29-20(12)21-19(30)6-8-33-21/h1-4,6,8-11H,5,7H2,(H,27,29)(H,28,31).
What are the key properties of 5-chloro-N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-fluorobenzamide?
5-chloro-N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-fluorobenzamide has a molecular weight of 501.37 g/mol, XLogP of 6.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-chloro-4-(13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]-2-fluorobenzamide is sourced from PubChem (CID 19699076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).