7-chloro-8-(2-methylpropylamino)-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

C21H25ClN6O3 — CID 11316746

IUPAC7-chloro-8-(2-methylpropylamino)-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
SMILESCC(C)CNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIInChI=1S/C21H25ClN6O3/c1-13(2)11-24-15-9-18-16(8-14(15)22)26-21(29)28-19-12-25-17(10-23)20(27-19)31-7-5-3-4-6-30-18/h8-9,12-13,24H,3-7,11H2,1-2H3,(H2,26,27,28,29)
InChIKeyXVVSOWSUELKWKU-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.66
Rot. Bonds3

About 7-chloro-8-(2-methylpropylamino)-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-methylpropylamino)-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 11316746) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is 7-chloro-8-(2-methylpropylamino)-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-methylpropylamino)-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 CID11316746
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC Name7-chloro-8-(2-methylpropylamino)-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
SMILESCC(C)CNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIInChI=1S/C21H25ClN6O3/c1-13(2)11-24-15-9-18-16(8-14(15)22)26-21(29)28-19-12-25-17(10-23)20(27-19)31-7-5-3-4-6-30-18/h8-9,12-13,24H,3-7,11H2,1-2H3,(H2,26,27,28,29)
InChIKeyXVVSOWSUELKWKU-UHFFFAOYSA-N
XLogP4.66
TPSA121.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-chloro-8-(2-methylpropylamino)-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
7-Chloro-8-(dimethylamino)-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 11200878

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(2-methylpropylamino)-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-methylpropylamino)-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 11316746) is 7-chloro-8-(2-methylpropylamino)-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-methylpropylamino)-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-methylpropylamino)-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 CC(C)CNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2.
What is the InChIKey of 7-chloro-8-(2-methylpropylamino)-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 XVVSOWSUELKWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-13(2)11-24-15-9-18-16(8-14(15)22)26-21(29)28-19-12-25-17(10-23)20(27-19)31-7-5-3-4-6-30-18/h8-9,12-13,24H,3-7,11H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 7-chloro-8-(2-methylpropylamino)-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-methylpropylamino)-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 444.92 g/mol, XLogP of 4.66, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(2-methylpropylamino)-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 11316746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).