7-chloro-3-oxo-8-(pyridin-4-ylmethylamino)-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

C23H22ClN7O3 — CID 11329100

IUPAC7-chloro-3-oxo-8-(pyridin-4-ylmethylamino)-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
SMILESN#Cc1ncc2nc1OCCCCCOc1cc(NCc3ccncc3)c(Cl)cc1NC(=O)N2
InChIInChI=1S/C23H22ClN7O3/c24-16-10-18-20(11-17(16)27-13-15-4-6-26-7-5-15)33-8-2-1-3-9-34-22-19(12-25)28-14-21(30-22)31-23(32)29-18/h4-7,10-11,14,27H,1-3,8-9,13H2,(H2,29,30,31,32)
InChIKeyZUEAHWHCYOLVEP-UHFFFAOYSA-N
MW479.93 g/mol
LogP4.59
Rot. Bonds3

About 7-chloro-3-oxo-8-(pyridin-4-ylmethylamino)-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-3-oxo-8-(pyridin-4-ylmethylamino)-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 11329100) has the molecular formula C23H22ClN7O3 and a molecular weight of 479.93 g/mol. Its IUPAC name is 7-chloro-3-oxo-8-(pyridin-4-ylmethylamino)-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-3-oxo-8-(pyridin-4-ylmethylamino)-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 CID11329100
Molecular FormulaC23H22ClN7O3
Molecular Weight479.93 g/mol
Exact Mass479.15
IUPAC Name7-chloro-3-oxo-8-(pyridin-4-ylmethylamino)-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
SMILESN#Cc1ncc2nc1OCCCCCOc1cc(NCc3ccncc3)c(Cl)cc1NC(=O)N2
InChIInChI=1S/C23H22ClN7O3/c24-16-10-18-20(11-17(16)27-13-15-4-6-26-7-5-15)33-8-2-1-3-9-34-22-19(12-25)28-14-21(30-22)31-23(32)29-18/h4-7,10-11,14,27H,1-3,8-9,13H2,(H2,29,30,31,32)
InChIKeyZUEAHWHCYOLVEP-UHFFFAOYSA-N
XLogP4.59
TPSA134.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.93
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-chloro-3-oxo-8-(pyridin-4-ylmethylamino)-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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-oxo-8-(pyridin-4-ylmethylamino)-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-3-oxo-8-(pyridin-4-ylmethylamino)-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 11329100) is 7-chloro-3-oxo-8-(pyridin-4-ylmethylamino)-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-3-oxo-8-(pyridin-4-ylmethylamino)-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-3-oxo-8-(pyridin-4-ylmethylamino)-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 N#Cc1ncc2nc1OCCCCCOc1cc(NCc3ccncc3)c(Cl)cc1NC(=O)N2.
What is the InChIKey of 7-chloro-3-oxo-8-(pyridin-4-ylmethylamino)-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 ZUEAHWHCYOLVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O3/c24-16-10-18-20(11-17(16)27-13-15-4-6-26-7-5-15)33-8-2-1-3-9-34-22-19(12-25)28-14-21(30-22)31-23(32)29-18/h4-7,10-11,14,27H,1-3,8-9,13H2,(H2,29,30,31,32).
What are the key properties of 7-chloro-3-oxo-8-(pyridin-4-ylmethylamino)-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-3-oxo-8-(pyridin-4-ylmethylamino)-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 479.93 g/mol, XLogP of 4.59, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-oxo-8-(pyridin-4-ylmethylamino)-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 11329100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).