7-chloro-8-(3-hydroxy-3-methylbut-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

C22H22ClN5O4 — CID 11751448

IUPAC7-chloro-8-(3-hydroxy-3-methylbut-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(C)(O)C#Cc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIInChI=1S/C22H22ClN5O4/c1-22(2,30)7-6-14-10-18-16(11-15(14)23)26-21(29)28-19-13-25-17(12-24)20(27-19)32-9-5-3-4-8-31-18/h10-11,13,30H,3-5,8-9H2,1-2H3,(H2,26,27,28,29)
InChIKeyDEOZMSHJULUKGB-UHFFFAOYSA-N
MW455.90 g/mol
LogP3.71
Rot. Bonds

About 7-chloro-8-(3-hydroxy-3-methylbut-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-hydroxy-3-methylbut-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 11751448) has the molecular formula C22H22ClN5O4 and a molecular weight of 455.90 g/mol. Its IUPAC name is 7-chloro-8-(3-hydroxy-3-methylbut-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-hydroxy-3-methylbut-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 CID11751448
Molecular FormulaC22H22ClN5O4
Molecular Weight455.90 g/mol
Exact Mass455.14
IUPAC Name7-chloro-8-(3-hydroxy-3-methylbut-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(C)(O)C#Cc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIInChI=1S/C22H22ClN5O4/c1-22(2,30)7-6-14-10-18-16(11-15(14)23)26-21(29)28-19-13-25-17(12-24)20(27-19)32-9-5-3-4-8-31-18/h10-11,13,30H,3-5,8-9H2,1-2H3,(H2,26,27,28,29)
InChIKeyDEOZMSHJULUKGB-UHFFFAOYSA-N
XLogP3.71
TPSA129.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.71
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-hydroxy-3-methylbut-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

18-Chloro-11,12,13,14-tetrahydro-1H,10H-8,4-(azeno)-9,15,1,3,6-benzodioxatriazacycloheptadecin-2-one
CID 11348631
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-(3-hydroxybut-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 11189930
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
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-[(2-methylpropyl)amino]-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 11316746
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
8-[Bis(2-hydroxyethyl)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 16124958

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(3-hydroxy-3-methylbut-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-hydroxy-3-methylbut-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 11751448) is 7-chloro-8-(3-hydroxy-3-methylbut-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-hydroxy-3-methylbut-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-hydroxy-3-methylbut-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(C)(O)C#Cc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2.
What is the InChIKey of 7-chloro-8-(3-hydroxy-3-methylbut-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 DEOZMSHJULUKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4/c1-22(2,30)7-6-14-10-18-16(11-15(14)23)26-21(29)28-19-13-25-17(12-24)20(27-19)32-9-5-3-4-8-31-18/h10-11,13,30H,3-5,8-9H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 7-chloro-8-(3-hydroxy-3-methylbut-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-hydroxy-3-methylbut-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 455.90 g/mol, XLogP of 3.71, 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-hydroxy-3-methylbut-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 11751448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).