7-chloro-8-(dimethylamino)-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

C19H21ClN6O3 — CID 11200878

IUPAC7-chloro-8-(dimethylamino)-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
SMILESCN(C)c1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIInChI=1S/C19H21ClN6O3/c1-26(2)15-9-16-13(8-12(15)20)23-19(27)25-17-11-22-14(10-21)18(24-17)29-7-5-3-4-6-28-16/h8-9,11H,3-7H2,1-2H3,(H2,23,24,25,27)
InChIKeyPPAWIPWQTJAKSY-UHFFFAOYSA-N
MW416.87 g/mol
LogP3.65
Rot. Bonds1

About 7-chloro-8-(dimethylamino)-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-(dimethylamino)-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 11200878) has the molecular formula C19H21ClN6O3 and a molecular weight of 416.87 g/mol. Its IUPAC name is 7-chloro-8-(dimethylamino)-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-(dimethylamino)-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 CID11200878
Molecular FormulaC19H21ClN6O3
Molecular Weight416.87 g/mol
Exact Mass416.14
IUPAC Name7-chloro-8-(dimethylamino)-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
SMILESCN(C)c1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIInChI=1S/C19H21ClN6O3/c1-26(2)15-9-16-13(8-12(15)20)23-19(27)25-17-11-22-14(10-21)18(24-17)29-7-5-3-4-6-28-16/h8-9,11H,3-7H2,1-2H3,(H2,23,24,25,27)
InChIKeyPPAWIPWQTJAKSY-UHFFFAOYSA-N
XLogP3.65
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 7-chloro-8-(dimethylamino)-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

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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
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
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
3-(5-Chloro-2-methoxyphenyl)-1-(6-{[1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea
CID 16124959
Pmid17935989C25
CID 44444843
3-[5-Chloro-2-(oxolan-3-yloxy)phenyl]-1-(5-cyanopyrazin-2-yl)urea
CID 11187517
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}-3-(cyclopentylamino)propanamide
CID 11249510

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(dimethylamino)-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-(dimethylamino)-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 11200878) is 7-chloro-8-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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 CN(C)c1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2.
What is the InChIKey of 7-chloro-8-(dimethylamino)-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 PPAWIPWQTJAKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O3/c1-26(2)15-9-16-13(8-12(15)20)23-19(27)25-17-11-22-14(10-21)18(24-17)29-7-5-3-4-6-28-16/h8-9,11H,3-7H2,1-2H3,(H2,23,24,25,27).
What are the key properties of 7-chloro-8-(dimethylamino)-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-(dimethylamino)-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 416.87 g/mol, XLogP of 3.65, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(dimethylamino)-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 11200878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).