7-chloro-3-oxo-8-(pyridin-2-ylmethoxy)-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

C23H21ClN6O4 — CID 11155895

IUPAC7-chloro-3-oxo-8-(pyridin-2-ylmethoxy)-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(OCc3ccccn3)c(Cl)cc1NC(=O)N2
InChIInChI=1S/C23H21ClN6O4/c24-16-10-17-20(11-19(16)34-14-15-6-2-3-7-26-15)32-8-4-1-5-9-33-22-18(12-25)27-13-21(29-22)30-23(31)28-17/h2-3,6-7,10-11,13H,1,4-5,8-9,14H2,(H2,28,29,30,31)
InChIKeyHATHGVCRFIMWGC-UHFFFAOYSA-N
MW480.91 g/mol
LogP4.56
Rot. Bonds3

About 7-chloro-3-oxo-8-(pyridin-2-ylmethoxy)-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-3-oxo-8-(pyridin-2-ylmethoxy)-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 11155895) has the molecular formula C23H21ClN6O4 and a molecular weight of 480.91 g/mol. Its IUPAC name is 7-chloro-3-oxo-8-(pyridin-2-ylmethoxy)-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-3-oxo-8-(pyridin-2-ylmethoxy)-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 CID11155895
Molecular FormulaC23H21ClN6O4
Molecular Weight480.91 g/mol
Exact Mass480.13
IUPAC Name7-chloro-3-oxo-8-(pyridin-2-ylmethoxy)-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(OCc3ccccn3)c(Cl)cc1NC(=O)N2
InChIInChI=1S/C23H21ClN6O4/c24-16-10-17-20(11-19(16)34-14-15-6-2-3-7-26-15)32-8-4-1-5-9-33-22-18(12-25)27-13-21(29-22)30-23(31)28-17/h2-3,6-7,10-11,13H,1,4-5,8-9,14H2,(H2,28,29,30,31)
InChIKeyHATHGVCRFIMWGC-UHFFFAOYSA-N
XLogP4.56
TPSA131.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-chloro-3-oxo-8-(pyridin-2-ylmethoxy)-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

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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
18-Chloro-2-Oxo-17-[(Pyridin-4-Ylmethyl)amino]-2,3,11,12,13,14-Hexahydro-1h,10h-4,8-(Azeno)-9,15,1,3,6-Benzodioxatriazacycloheptadecine-7-Carbonitrile
CID 11329100
3-{5-Chloro-2-[(1-methylpiperidin-4-yl)oxy]phenyl}-1-(5-cyanopyrazin-2-yl)urea
CID 11338178
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
3-[5-Chloro-2-(oxolan-3-yloxy)phenyl]-1-(5-cyanopyrazin-2-yl)urea
CID 11187517
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-3-oxo-8-(pyridin-2-ylmethoxy)-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-3-oxo-8-(pyridin-2-ylmethoxy)-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 11155895) is 7-chloro-3-oxo-8-(pyridin-2-ylmethoxy)-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-3-oxo-8-(pyridin-2-ylmethoxy)-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-3-oxo-8-(pyridin-2-ylmethoxy)-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(OCc3ccccn3)c(Cl)cc1NC(=O)N2.
What is the InChIKey of 7-chloro-3-oxo-8-(pyridin-2-ylmethoxy)-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 HATHGVCRFIMWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O4/c24-16-10-17-20(11-19(16)34-14-15-6-2-3-7-26-15)32-8-4-1-5-9-33-22-18(12-25)27-13-21(29-22)30-23(31)28-17/h2-3,6-7,10-11,13H,1,4-5,8-9,14H2,(H2,28,29,30,31).
What are the key properties of 7-chloro-3-oxo-8-(pyridin-2-ylmethoxy)-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-3-oxo-8-(pyridin-2-ylmethoxy)-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 480.91 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-oxo-8-(pyridin-2-ylmethoxy)-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 11155895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).