7-chloro-8-(3-hydroxybut-1-ynyl)-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

C21H20ClN5O4 — CID 11189930

IUPAC7-chloro-8-(3-hydroxybut-1-ynyl)-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
SMILESCC(O)C#Cc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIInChI=1S/C21H20ClN5O4/c1-13(28)5-6-14-9-18-16(10-15(14)22)25-21(29)27-19-12-24-17(11-23)20(26-19)31-8-4-2-3-7-30-18/h9-10,12-13,28H,2-4,7-8H2,1H3,(H2,25,26,27,29)
InChIKeyQTJCTQMKMCISCM-UHFFFAOYSA-N
MW441.88 g/mol
LogP3.32
Rot. Bonds

About 7-chloro-8-(3-hydroxybut-1-ynyl)-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-8-(3-hydroxybut-1-ynyl)-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 11189930) has the molecular formula C21H20ClN5O4 and a molecular weight of 441.88 g/mol. Its IUPAC name is 7-chloro-8-(3-hydroxybut-1-ynyl)-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-8-(3-hydroxybut-1-ynyl)-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 CID11189930
Molecular FormulaC21H20ClN5O4
Molecular Weight441.88 g/mol
Exact Mass441.12
IUPAC Name7-chloro-8-(3-hydroxybut-1-ynyl)-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
SMILESCC(O)C#Cc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIInChI=1S/C21H20ClN5O4/c1-13(28)5-6-14-9-18-16(10-15(14)22)25-21(29)27-19-12-24-17(11-23)20(26-19)31-8-4-2-3-7-30-18/h9-10,12-13,28H,2-4,7-8H2,1H3,(H2,25,26,27,29)
InChIKeyQTJCTQMKMCISCM-UHFFFAOYSA-N
XLogP3.32
TPSA129.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-chloro-8-(3-hydroxybut-1-ynyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
7-Chloro-8-(2,3-dihydroxypropyl)-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 11236215
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
8-Amino-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 11315248
7-Chloro-8-(3-hydroxypropyl)-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 11362471
7-Chloro-8-[3-(diethylamino)prop-1-yn-1-yl]-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 11397537
3-{5-Chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl}-1-(5-cyanopyrazin-2-yl)urea
CID 11406175
7-Chloro-8-(3-hydroxyprop-1-yn-1-yl)-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 11418927
7-Chloro-8-(3-hydroxy-3-methylbut-1-yn-1-yl)-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 11751448

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(3-hydroxybut-1-ynyl)-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-8-(3-hydroxybut-1-ynyl)-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 11189930) is 7-chloro-8-(3-hydroxybut-1-ynyl)-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-8-(3-hydroxybut-1-ynyl)-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-8-(3-hydroxybut-1-ynyl)-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 CC(O)C#Cc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2.
What is the InChIKey of 7-chloro-8-(3-hydroxybut-1-ynyl)-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 QTJCTQMKMCISCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O4/c1-13(28)5-6-14-9-18-16(10-15(14)22)25-21(29)27-19-12-24-17(11-23)20(26-19)31-8-4-2-3-7-30-18/h9-10,12-13,28H,2-4,7-8H2,1H3,(H2,25,26,27,29).
What are the key properties of 7-chloro-8-(3-hydroxybut-1-ynyl)-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-8-(3-hydroxybut-1-ynyl)-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 441.88 g/mol, XLogP of 3.32, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(3-hydroxybut-1-ynyl)-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 11189930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).