7-chloro-8-(2-hydroxyethoxy)-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

C19H20ClN5O5 — CID 11430448

IUPAC7-chloro-8-(2-hydroxyethoxy)-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(OCCO)c(Cl)cc1NC(=O)N2
InChIInChI=1S/C19H20ClN5O5/c20-12-8-13-16(9-15(12)29-7-4-26)28-5-2-1-3-6-30-18-14(10-21)22-11-17(24-18)25-19(27)23-13/h8-9,11,26H,1-7H2,(H2,23,24,25,27)
InChIKeyBQPLWJRDSDNGNE-UHFFFAOYSA-N
MW433.85 g/mol
LogP2.96
Rot. Bonds3

About 7-chloro-8-(2-hydroxyethoxy)-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-hydroxyethoxy)-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 11430448) has the molecular formula C19H20ClN5O5 and a molecular weight of 433.85 g/mol. Its IUPAC name is 7-chloro-8-(2-hydroxyethoxy)-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-hydroxyethoxy)-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 CID11430448
Molecular FormulaC19H20ClN5O5
Molecular Weight433.85 g/mol
Exact Mass433.12
IUPAC Name7-chloro-8-(2-hydroxyethoxy)-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(OCCO)c(Cl)cc1NC(=O)N2
InChIInChI=1S/C19H20ClN5O5/c20-12-8-13-16(9-15(12)29-7-4-26)28-5-2-1-3-6-30-18-14(10-21)22-11-17(24-18)25-19(27)23-13/h8-9,11,26H,1-7H2,(H2,23,24,25,27)
InChIKeyBQPLWJRDSDNGNE-UHFFFAOYSA-N
XLogP2.96
TPSA138.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-chloro-8-(2-hydroxyethoxy)-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

Related Compounds

18-Chloro-11,12,13,14-tetrahydro-1H,10H-8,4-(azeno)-9,15,1,3,6-benzodioxatriazacycloheptadecin-2-one
CID 11348631
1-(5-Chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-YL)urea
CID 16122643
7-Chloro-8-[2-(dimethylamino)ethoxy]-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 11305731
8-(3-Aminopropoxy)-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 16125023
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
N-(5-Chloro-2,4-dimethoxyphenyl)-N'-pyrazin-2-ylurea
CID 18449135
7-Chloro-3-oxo-8-(pyridin-2-ylmethoxy)-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 11155895
3-[5-Chloro-2-(oxolan-3-yloxy)phenyl]-1-(5-cyanopyrazin-2-yl)urea
CID 11187517
7-Chloro-8-(2,3-dihydroxypropyl)-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 11236215
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(2-hydroxyethoxy)-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-hydroxyethoxy)-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 11430448) is 7-chloro-8-(2-hydroxyethoxy)-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-hydroxyethoxy)-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-hydroxyethoxy)-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(OCCO)c(Cl)cc1NC(=O)N2.
What is the InChIKey of 7-chloro-8-(2-hydroxyethoxy)-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 BQPLWJRDSDNGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O5/c20-12-8-13-16(9-15(12)29-7-4-26)28-5-2-1-3-6-30-18-14(10-21)22-11-17(24-18)25-19(27)23-13/h8-9,11,26H,1-7H2,(H2,23,24,25,27).
What are the key properties of 7-chloro-8-(2-hydroxyethoxy)-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-hydroxyethoxy)-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 433.85 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(2-hydroxyethoxy)-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 11430448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).