7-chloro-8-(3-hydroxyprop-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

C20H18ClN5O4 — CID 11418927

IUPAC7-chloro-8-(3-hydroxyprop-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
SMILESN#Cc1ncc2nc1OCCCCCOc1cc(C#CCO)c(Cl)cc1NC(=O)N2
InChIInChI=1S/C20H18ClN5O4/c21-14-10-15-17(9-13(14)5-4-6-27)29-7-2-1-3-8-30-19-16(11-22)23-12-18(25-19)26-20(28)24-15/h9-10,12,27H,1-3,6-8H2,(H2,24,25,26,28)
InChIKeyOMUZIMOYALNABJ-UHFFFAOYSA-N
MW427.85 g/mol
LogP2.93
Rot. Bonds

About 7-chloro-8-(3-hydroxyprop-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-hydroxyprop-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 11418927) has the molecular formula C20H18ClN5O4 and a molecular weight of 427.85 g/mol. Its IUPAC name is 7-chloro-8-(3-hydroxyprop-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-hydroxyprop-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 CID11418927
Molecular FormulaC20H18ClN5O4
Molecular Weight427.85 g/mol
Exact Mass427.10
IUPAC Name7-chloro-8-(3-hydroxyprop-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
SMILESN#Cc1ncc2nc1OCCCCCOc1cc(C#CCO)c(Cl)cc1NC(=O)N2
InChIInChI=1S/C20H18ClN5O4/c21-14-10-15-17(9-13(14)5-4-6-27)29-7-2-1-3-8-30-19-16(11-22)23-12-18(25-19)26-20(28)24-15/h9-10,12,27H,1-3,6-8H2,(H2,24,25,26,28)
InChIKeyOMUZIMOYALNABJ-UHFFFAOYSA-N
XLogP2.93
TPSA129.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 52.93
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-hydroxyprop-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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(3-hydroxyprop-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-hydroxyprop-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 11418927) is 7-chloro-8-(3-hydroxyprop-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-hydroxyprop-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-hydroxyprop-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 N#Cc1ncc2nc1OCCCCCOc1cc(C#CCO)c(Cl)cc1NC(=O)N2.
What is the InChIKey of 7-chloro-8-(3-hydroxyprop-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 OMUZIMOYALNABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O4/c21-14-10-15-17(9-13(14)5-4-6-27)29-7-2-1-3-8-30-19-16(11-22)23-12-18(25-19)26-20(28)24-15/h9-10,12,27H,1-3,6-8H2,(H2,24,25,26,28).
What are the key properties of 7-chloro-8-(3-hydroxyprop-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-hydroxyprop-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 427.85 g/mol, XLogP of 2.93, 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-hydroxyprop-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 11418927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).