2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaen-4-yl]ethanol

C19H13ClFN5OS — CID 11690152

IUPAC2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaen-4-yl]ethanol
SMILESOCCn1cc2c(ccc3c2sc2ncnc(Nc4ccc(F)c(Cl)c4)c23)n1
InChIInChI=1S/C19H13ClFN5OS/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/h1-4,7-9,27H,5-6H2,(H,22,23,24)
InChIKeyOIMYSOKNESDKKM-UHFFFAOYSA-N
MW413.87 g/mol
LogP4.72
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),2,5,7,10,12,14-heptaen-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),2,5,7,10,12,14-heptaen-4-yl]ethanol (PubChem CID 11690152) has the molecular formula C19H13ClFN5OS and a molecular weight of 413.87 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),2,5,7,10,12,14-heptaen-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),2,5,7,10,12,14-heptaen-4-yl]ethanol
PubChem CID11690152
Molecular FormulaC19H13ClFN5OS
Molecular Weight413.87 g/mol
Exact Mass413.05
IUPAC Name2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaen-4-yl]ethanol
SMILESOCCn1cc2c(ccc3c2sc2ncnc(Nc4ccc(F)c(Cl)c4)c23)n1
InChIInChI=1S/C19H13ClFN5OS/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/h1-4,7-9,27H,5-6H2,(H,22,23,24)
InChIKeyOIMYSOKNESDKKM-UHFFFAOYSA-N
XLogP4.72
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 54.72
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),2,5,7,10,12,14-heptaen-4-yl]ethanol with MolForge

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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),2,5,7,10,12,14-heptaen-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),2,5,7,10,12,14-heptaen-4-yl]ethanol (CID 11690152) is 2-[11-(3-chloro-4-fluoroanilino)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaen-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),2,5,7,10,12,14-heptaen-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),2,5,7,10,12,14-heptaen-4-yl]ethanol is OCCn1cc2c(ccc3c2sc2ncnc(Nc4ccc(F)c(Cl)c4)c23)n1.
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),2,5,7,10,12,14-heptaen-4-yl]ethanol?
The InChIKey is OIMYSOKNESDKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN5OS/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/h1-4,7-9,27H,5-6H2,(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),2,5,7,10,12,14-heptaen-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),2,5,7,10,12,14-heptaen-4-yl]ethanol has a molecular weight of 413.87 g/mol, XLogP of 4.72, 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),2,5,7,10,12,14-heptaen-4-yl]ethanol is sourced from PubChem (CID 11690152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).