2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol

C19H15ClFN5OS — CID 11524499

IUPAC2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol
SMILESOCCn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C19H15ClFN5OS/c20-13-7-10(1-3-14(13)21)24-18-16-11-2-4-15-12(8-26(25-15)5-6-27)17(11)28-19(16)23-9-22-18/h1,3,7-9,27H,2,4-6H2,(H,22,23,24)
InChIKeyCAJYFNXBHXNKQE-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.18
Rot. Bonds4

About 2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol

2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol (PubChem CID 11524499) has the molecular formula C19H15ClFN5OS and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol.

Molecular Properties

Compound Name2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol
PubChem CID11524499
Molecular FormulaC19H15ClFN5OS
Molecular Weight415.88 g/mol
Exact Mass415.07
IUPAC Name2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol
SMILESOCCn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C19H15ClFN5OS/c20-13-7-10(1-3-14(13)21)24-18-16-11-2-4-15-12(8-26(25-15)5-6-27)17(11)28-19(16)23-9-22-18/h1,3,7-9,27H,2,4-6H2,(H,22,23,24)
InChIKeyCAJYFNXBHXNKQE-UHFFFAOYSA-N
XLogP4.18
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol?
The IUPAC name of 2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol (CID 11524499) is 2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol.
What is the SMILES notation for 2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol?
The canonical SMILES for 2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol is OCCn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(F)c(Cl)c3)c12.
What is the InChIKey of 2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol?
The InChIKey is CAJYFNXBHXNKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5OS/c20-13-7-10(1-3-14(13)21)24-18-16-11-2-4-15-12(8-26(25-15)5-6-27)17(11)28-19(16)23-9-22-18/h1,3,7-9,27H,2,4-6H2,(H,22,23,24).
What are the key properties of 2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol?
2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol has a molecular weight of 415.88 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol is sourced from PubChem (CID 11524499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).