7-chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile

C20H22ClN5O6 — CID 11784520

IUPAC7-chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile
SMILESN#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIInChI=1S/C20H22ClN5O6/c21-13-6-14-17(7-16(13)32-11-12(28)10-27)30-4-2-1-3-5-31-19-15(8-22)23-9-18(25-19)26-20(29)24-14/h6-7,9,12,27-28H,1-5,10-11H2,(H2,24,25,26,29)
InChIKeyZHRYDDVDLCQYQA-UHFFFAOYSA-N
MW463.88 g/mol
LogP2.32
Rot. Bonds4

About 7-chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile

7-chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile (PubChem CID 11784520) has the molecular formula C20H22ClN5O6 and a molecular weight of 463.88 g/mol. Its IUPAC name is 7-chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile.

Molecular Properties

Compound Name7-chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile
PubChem CID11784520
Molecular FormulaC20H22ClN5O6
Molecular Weight463.88 g/mol
Exact Mass463.13
IUPAC Name7-chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile
SMILESN#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIInChI=1S/C20H22ClN5O6/c21-13-6-14-17(7-16(13)32-11-12(28)10-27)30-4-2-1-3-5-31-19-15(8-22)23-9-18(25-19)26-20(29)24-14/h6-7,9,12,27-28H,1-5,10-11H2,(H2,24,25,26,29)
InChIKeyZHRYDDVDLCQYQA-UHFFFAOYSA-N
XLogP2.32
TPSA158.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 7-chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile 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 7-chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile?
The IUPAC name of 7-chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile (CID 11784520) is 7-chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile.
What is the SMILES notation for 7-chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile?
The canonical SMILES for 7-chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile is N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2.
What is the InChIKey of 7-chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile?
The InChIKey is ZHRYDDVDLCQYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O6/c21-13-6-14-17(7-16(13)32-11-12(28)10-27)30-4-2-1-3-5-31-19-15(8-22)23-9-18(25-19)26-20(29)24-14/h6-7,9,12,27-28H,1-5,10-11H2,(H2,24,25,26,29).
What are the key properties of 7-chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile?
7-chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile has a molecular weight of 463.88 g/mol, XLogP of 2.32, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile is sourced from PubChem (CID 11784520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).