N-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide

C26H19ClFN3O2S — CID 19699140

IUPACN-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3sccc3Cc3ncccc32)c(Cl)c1
InChIInChI=1S/C26H19ClFN3O2S/c1-15-4-5-17(28)12-20(15)25(32)30-18-6-7-19(21(27)13-18)26(33)31-14-24-16(8-10-34-24)11-22-23(31)3-2-9-29-22/h2-10,12-13H,11,14H2,1H3,(H,30,32)
InChIKeyDKMHXIQCUISNBA-UHFFFAOYSA-N
MW491.98 g/mol
LogP6.25
Rot. Bonds3

About N-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide

N-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide (PubChem CID 19699140) has the molecular formula C26H19ClFN3O2S and a molecular weight of 491.98 g/mol. Its IUPAC name is N-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
PubChem CID19699140
Molecular FormulaC26H19ClFN3O2S
Molecular Weight491.98 g/mol
Exact Mass491.09
IUPAC NameN-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3sccc3Cc3ncccc32)c(Cl)c1
InChIInChI=1S/C26H19ClFN3O2S/c1-15-4-5-17(28)12-20(15)25(32)30-18-6-7-19(21(27)13-18)26(33)31-14-24-16(8-10-34-24)11-22-23(31)3-2-9-29-22/h2-10,12-13H,11,14H2,1H3,(H,30,32)
InChIKeyDKMHXIQCUISNBA-UHFFFAOYSA-N
XLogP6.25
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide
CID 22099691
N-[4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide
CID 15308000
N-[3-chloro-4-(1H-pyrazolo[1,5-a]quinoxaline-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
CID 70084915
N-[1-(2-chlorophenyl)pyrazol-4-yl]-5-fluoro-2-methylbenzamide
CID 86896466
N-(4-chlorophenyl)-5-fluoro-2-methylbenzamide
CID 34753639
5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide
CID 19699096
N-[2-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)-1H-pyridin-2-yl]-5-fluoro-2-methylbenzamide
CID 142627614
2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide
CID 22100018
2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide
CID 19957177
N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608146
N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide
CID 18940518
N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608046

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide?
The IUPAC name of N-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide (CID 19699140) is N-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide is Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3sccc3Cc3ncccc32)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide?
The InChIKey is DKMHXIQCUISNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3O2S/c1-15-4-5-17(28)12-20(15)25(32)30-18-6-7-19(21(27)13-18)26(33)31-14-24-16(8-10-34-24)11-22-23(31)3-2-9-29-22/h2-10,12-13H,11,14H2,1H3,(H,30,32).
What are the key properties of N-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide?
N-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide has a molecular weight of 491.98 g/mol, XLogP of 6.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(6-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-9-carbonyl)phenyl]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 19699140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).