7-chloro-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

C17H16ClN5O3 — CID 11428760

IUPAC7-chloro-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#Cc1ncc2nc1OCCCCCOc1ccc(Cl)cc1NC(=O)N2
InChIInChI=1S/C17H16ClN5O3/c18-11-4-5-14-12(8-11)21-17(24)23-15-10-20-13(9-19)16(22-15)26-7-3-1-2-6-25-14/h4-5,8,10H,1-3,6-7H2,(H2,21,22,23,24)
InChIKeyOIJUFQYEGFLDAZ-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.59
Rot. Bonds

About 7-chloro-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-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 11428760) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is 7-chloro-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-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 CID11428760
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name7-chloro-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#Cc1ncc2nc1OCCCCCOc1ccc(Cl)cc1NC(=O)N2
InChIInChI=1S/C17H16ClN5O3/c18-11-4-5-14-12(8-11)21-17(24)23-15-10-20-13(9-19)16(22-15)26-7-3-1-2-6-25-14/h4-5,8,10H,1-3,6-7H2,(H2,21,22,23,24)
InChIKeyOIJUFQYEGFLDAZ-UHFFFAOYSA-N
XLogP3.59
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-chloro-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

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
N-{7-chloro-19-cyano-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-hexaen-8-yl}-2-(dimethylamino)acetamide
CID 11442872
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
3-(5-Chloro-2-methoxyphenyl)-1-(6-{[1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea
CID 16124959
1-(5-Chloro-2-methoxyphenyl)-3-pyrazin-2-ylurea
CID 3427828
XL844
CID 10016910
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-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-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 11428760) is 7-chloro-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-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-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#Cc1ncc2nc1OCCCCCOc1ccc(Cl)cc1NC(=O)N2.
What is the InChIKey of 7-chloro-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 OIJUFQYEGFLDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c18-11-4-5-14-12(8-11)21-17(24)23-15-10-20-13(9-19)16(22-15)26-7-3-1-2-6-25-14/h4-5,8,10H,1-3,6-7H2,(H2,21,22,23,24).
What are the key properties of 7-chloro-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-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 373.80 g/mol, XLogP of 3.59, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-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 11428760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).