7-chloro-8-(2,3-dihydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile

C20H22ClN5O5 — CID 11236215

IUPAC7-chloro-8-(2,3-dihydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
SMILESN#Cc1ncc2nc1OCCCCCOc1cc(CC(O)CO)c(Cl)cc1NC(=O)N2
InChIInChI=1S/C20H22ClN5O5/c21-14-8-15-17(7-12(14)6-13(28)11-27)30-4-2-1-3-5-31-19-16(9-22)23-10-18(25-19)26-20(29)24-15/h7-8,10,13,27-28H,1-6,11H2,(H2,24,25,26,29)
InChIKeyYYSMKAGSMQQLQI-UHFFFAOYSA-N
MW447.88 g/mol
LogP2.48
Rot. Bonds3

About 7-chloro-8-(2,3-dihydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile

7-chloro-8-(2,3-dihydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile (PubChem CID 11236215) has the molecular formula C20H22ClN5O5 and a molecular weight of 447.88 g/mol. Its IUPAC name is 7-chloro-8-(2,3-dihydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile.

Molecular Properties

Compound Name7-chloro-8-(2,3-dihydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
PubChem CID11236215
Molecular FormulaC20H22ClN5O5
Molecular Weight447.88 g/mol
Exact Mass447.13
IUPAC Name7-chloro-8-(2,3-dihydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
SMILESN#Cc1ncc2nc1OCCCCCOc1cc(CC(O)CO)c(Cl)cc1NC(=O)N2
InChIInChI=1S/C20H22ClN5O5/c21-14-8-15-17(7-12(14)6-13(28)11-27)30-4-2-1-3-5-31-19-16(9-22)23-10-18(25-19)26-20(29)24-15/h7-8,10,13,27-28H,1-6,11H2,(H2,24,25,26,29)
InChIKeyYYSMKAGSMQQLQI-UHFFFAOYSA-N
XLogP2.48
TPSA149.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7-chloro-8-(2,3-dihydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile with MolForge

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Related Compounds

3-(5-Chloro-2-{[1-(dimethylamino)propan-2-yl]oxy}phenyl)-1-(5-cyanopyrazin-2-yl)urea
CID 11417488
7-Chloro-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 11428760
7-Chloro-8-(3-hydroxybut-1-yn-1-yl)-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 11189930
3-[5-Chloro-2-(oxan-4-yloxy)phenyl]-1-(5-cyanopyrazin-2-yl)urea
CID 11268805
7-Chloro-8-(3-hydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 11293798
7-Chloro-8-(3-hydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 11362471
7-Chloro-8-[3-(diethylamino)prop-1-yn-1-yl]-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 11397537
7-Chloro-8-(3-hydroxyprop-1-yn-1-yl)-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 11418927
7-Chloro-8-(2-hydroxyethoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 11430448
7-Chloro-8-(3-hydroxy-3-methylbut-1-yn-1-yl)-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 11751448
7-Chloro-8-(2,3-dihydroxypropoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 11784520
7-Chloro-3-oxo-11,18-dioxa-2,4,21,23-tetraazatricyclo[17.3.1.0^{5,10}]tricosa-1(22),5(10),6,8,19(23),20-hexaene-20-carbonitrile
CID 16124963

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(2,3-dihydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile?
The IUPAC name of 7-chloro-8-(2,3-dihydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile (CID 11236215) is 7-chloro-8-(2,3-dihydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile.
What is the SMILES notation for 7-chloro-8-(2,3-dihydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile?
The canonical SMILES for 7-chloro-8-(2,3-dihydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile is N#Cc1ncc2nc1OCCCCCOc1cc(CC(O)CO)c(Cl)cc1NC(=O)N2.
What is the InChIKey of 7-chloro-8-(2,3-dihydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile?
The InChIKey is YYSMKAGSMQQLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O5/c21-14-8-15-17(7-12(14)6-13(28)11-27)30-4-2-1-3-5-31-19-16(9-22)23-10-18(25-19)26-20(29)24-15/h7-8,10,13,27-28H,1-6,11H2,(H2,24,25,26,29).
What are the key properties of 7-chloro-8-(2,3-dihydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile?
7-chloro-8-(2,3-dihydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile has a molecular weight of 447.88 g/mol, XLogP of 2.48, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(2,3-dihydroxypropyl)-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile is sourced from PubChem (CID 11236215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).