N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-2-(dimethylamino)acetamide

C21H24ClN7O4 — CID 11442872

IUPACN-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIInChI=1S/C21H24ClN7O4/c1-29(2)12-19(30)25-14-9-17-15(8-13(14)22)26-21(31)28-18-11-24-16(10-23)20(27-18)33-7-5-3-4-6-32-17/h8-9,11H,3-7,12H2,1-2H3,(H,25,30)(H2,26,27,28,31)
InChIKeyLQSRLSAEUXMZII-UHFFFAOYSA-N
MW473.92 g/mol
LogP3.09
Rot. Bonds3

About N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-2-(dimethylamino)acetamide

N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-2-(dimethylamino)acetamide (PubChem CID 11442872) has the molecular formula C21H24ClN7O4 and a molecular weight of 473.92 g/mol. Its IUPAC name is N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-2-(dimethylamino)acetamide
PubChem CID11442872
Molecular FormulaC21H24ClN7O4
Molecular Weight473.92 g/mol
Exact Mass473.16
IUPAC NameN-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIInChI=1S/C21H24ClN7O4/c1-29(2)12-19(30)25-14-9-17-15(8-13(14)22)26-21(31)28-18-11-24-16(10-23)20(27-18)33-7-5-3-4-6-32-17/h8-9,11H,3-7,12H2,1-2H3,(H,25,30)(H2,26,27,28,31)
InChIKeyLQSRLSAEUXMZII-UHFFFAOYSA-N
XLogP3.09
TPSA141.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-2-(dimethylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-2-(dimethylamino)acetamide?
The IUPAC name of N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-2-(dimethylamino)acetamide (CID 11442872) is N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-2-(dimethylamino)acetamide.
What is the SMILES notation for N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-2-(dimethylamino)acetamide?
The canonical SMILES for N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-2-(dimethylamino)acetamide is CN(C)CC(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2.
What is the InChIKey of N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-2-(dimethylamino)acetamide?
The InChIKey is LQSRLSAEUXMZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O4/c1-29(2)12-19(30)25-14-9-17-15(8-13(14)22)26-21(31)28-18-11-24-16(10-23)20(27-18)33-7-5-3-4-6-32-17/h8-9,11H,3-7,12H2,1-2H3,(H,25,30)(H2,26,27,28,31).
What are the key properties of N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-2-(dimethylamino)acetamide?
N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-2-(dimethylamino)acetamide has a molecular weight of 473.92 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-2-(dimethylamino)acetamide is sourced from PubChem (CID 11442872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).