(13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile

C17H14ClN5O3 — CID 11337725

IUPAC(13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile
SMILESN#Cc1ncc2nc1OCC/C=C\COc1ccc(Cl)cc1NC(=O)N2
InChIInChI=1S/C17H14ClN5O3/c18-11-4-5-14-12(8-11)21-17(24)23-15-10-20-13(9-19)16(22-15)26-7-3-1-2-6-25-14/h1-2,4-5,8,10H,3,6-7H2,(H2,21,22,23,24)/b2-1-
InChIKeyRSLOGFWUCIDPEG-UPHRSURJSA-N
MW371.78 g/mol
LogP3.36
Rot. Bonds

About (13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile

(13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile (PubChem CID 11337725) has the molecular formula C17H14ClN5O3 and a molecular weight of 371.78 g/mol. Its IUPAC name is (13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile.

Molecular Properties

Compound Name(13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile
PubChem CID11337725
Molecular FormulaC17H14ClN5O3
Molecular Weight371.78 g/mol
Exact Mass371.08
IUPAC Name(13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile
SMILESN#Cc1ncc2nc1OCC/C=C\COc1ccc(Cl)cc1NC(=O)N2
InChIInChI=1S/C17H14ClN5O3/c18-11-4-5-14-12(8-11)21-17(24)23-15-10-20-13(9-19)16(22-15)26-7-3-1-2-6-25-14/h1-2,4-5,8,10H,3,6-7H2,(H2,21,22,23,24)/b2-1-
InChIKeyRSLOGFWUCIDPEG-UPHRSURJSA-N
XLogP3.36
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile?
The IUPAC name of (13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile (CID 11337725) is (13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile.
What is the SMILES notation for (13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile?
The canonical SMILES for (13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile is N#Cc1ncc2nc1OCC/C=C\COc1ccc(Cl)cc1NC(=O)N2.
What is the InChIKey of (13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile?
The InChIKey is RSLOGFWUCIDPEG-UPHRSURJSA-N. The full InChI is InChI=1S/C17H14ClN5O3/c18-11-4-5-14-12(8-11)21-17(24)23-15-10-20-13(9-19)16(22-15)26-7-3-1-2-6-25-14/h1-2,4-5,8,10H,3,6-7H2,(H2,21,22,23,24)/b2-1-.
What are the key properties of (13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile?
(13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile has a molecular weight of 371.78 g/mol, XLogP of 3.36, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile is sourced from PubChem (CID 11337725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).