1-(13-chloro-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,4-difluorophenyl)ethane-1,2-dione

C19H10ClF2NO3S — CID 58203941

IUPAC1-(13-chloro-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,4-difluorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc(F)cc1F)c1cc2c(s1)-c1nc(Cl)ccc1OCC2
InChIInChI=1S/C19H10ClF2NO3S/c20-15-4-3-13-16(23-15)19-9(5-6-26-13)7-14(27-19)18(25)17(24)11-2-1-10(21)8-12(11)22/h1-4,7-8H,5-6H2
InChIKeyNEUHOBPUGFUDTG-UHFFFAOYSA-N
MW405.81 g/mol
LogP4.74
Rot. Bonds3

About 1-(13-chloro-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,4-difluorophenyl)ethane-1,2-dione

1-(13-chloro-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,4-difluorophenyl)ethane-1,2-dione (PubChem CID 58203941) has the molecular formula C19H10ClF2NO3S and a molecular weight of 405.81 g/mol. Its IUPAC name is 1-(13-chloro-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,4-difluorophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(13-chloro-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,4-difluorophenyl)ethane-1,2-dione
PubChem CID58203941
Molecular FormulaC19H10ClF2NO3S
Molecular Weight405.81 g/mol
Exact Mass405.00
IUPAC Name1-(13-chloro-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,4-difluorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc(F)cc1F)c1cc2c(s1)-c1nc(Cl)ccc1OCC2
InChIInChI=1S/C19H10ClF2NO3S/c20-15-4-3-13-16(23-15)19-9(5-6-26-13)7-14(27-19)18(25)17(24)11-2-1-10(21)8-12(11)22/h1-4,7-8H,5-6H2
InChIKeyNEUHOBPUGFUDTG-UHFFFAOYSA-N
XLogP4.74
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.81
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(13-chloro-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,4-difluorophenyl)ethane-1,2-dione 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

(2-chloro-4-fluorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43160534
4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl]piperazine-1-carboxylic acid
CID 151482541
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-difluorophenyl)methanone
CID 43340605
1-(2-chloro-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 65446250
4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylazetidin-3-yl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-amine
CID 58203708
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(2,4-difluorophenyl)ethanone
CID 104544722
1-(2,4-difluorophenyl)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethanone
CID 116826309
N-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 47160884
N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 51309755
9-bromo-N-(2,4-difluorophenyl)-N-methanimidoyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide
CID 143872962
2-(2-bromo-5-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 114968207
4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-13-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene
CID 58203957

Frequently Asked Questions

What is the IUPAC name of 1-(13-chloro-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,4-difluorophenyl)ethane-1,2-dione?
The IUPAC name of 1-(13-chloro-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,4-difluorophenyl)ethane-1,2-dione (CID 58203941) is 1-(13-chloro-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,4-difluorophenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(13-chloro-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,4-difluorophenyl)ethane-1,2-dione?
The canonical SMILES for 1-(13-chloro-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,4-difluorophenyl)ethane-1,2-dione is O=C(C(=O)c1ccc(F)cc1F)c1cc2c(s1)-c1nc(Cl)ccc1OCC2.
What is the InChIKey of 1-(13-chloro-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,4-difluorophenyl)ethane-1,2-dione?
The InChIKey is NEUHOBPUGFUDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF2NO3S/c20-15-4-3-13-16(23-15)19-9(5-6-26-13)7-14(27-19)18(25)17(24)11-2-1-10(21)8-12(11)22/h1-4,7-8H,5-6H2.
What are the key properties of 1-(13-chloro-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,4-difluorophenyl)ethane-1,2-dione?
1-(13-chloro-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,4-difluorophenyl)ethane-1,2-dione has a molecular weight of 405.81 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13-chloro-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,4-difluorophenyl)ethane-1,2-dione is sourced from PubChem (CID 58203941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).