(2-chlorophenyl)-(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl)methanone

C17H13Cl2N3O — CID 46843289

IUPAC(2-chlorophenyl)-(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl)methanone
SMILESO=C(c1ccccc1Cl)N1CCc2[nH]c3ncc(Cl)cc3c2C1
InChIInChI=1S/C17H13Cl2N3O/c18-10-7-12-13-9-22(6-5-15(13)21-16(12)20-8-10)17(23)11-3-1-2-4-14(11)19/h1-4,7-8H,5-6,9H2,(H,20,21)
InChIKeyFCVOXRUJMWSMKG-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.07
Rot. Bonds1

About (2-chlorophenyl)-(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl)methanone

(2-chlorophenyl)-(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl)methanone (PubChem CID 46843289) has the molecular formula C17H13Cl2N3O and a molecular weight of 346.22 g/mol. Its IUPAC name is (2-chlorophenyl)-(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl)methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl)methanone
PubChem CID46843289
Molecular FormulaC17H13Cl2N3O
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name(2-chlorophenyl)-(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl)methanone
SMILESO=C(c1ccccc1Cl)N1CCc2[nH]c3ncc(Cl)cc3c2C1
InChIInChI=1S/C17H13Cl2N3O/c18-10-7-12-13-9-22(6-5-15(13)21-16(12)20-8-10)17(23)11-3-1-2-4-14(11)19/h1-4,7-8H,5-6,9H2,(H,20,21)
InChIKeyFCVOXRUJMWSMKG-UHFFFAOYSA-N
XLogP4.07
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl)methanone?
The IUPAC name of (2-chlorophenyl)-(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl)methanone (CID 46843289) is (2-chlorophenyl)-(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl)methanone.
What is the SMILES notation for (2-chlorophenyl)-(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl)methanone?
The canonical SMILES for (2-chlorophenyl)-(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl)methanone is O=C(c1ccccc1Cl)N1CCc2[nH]c3ncc(Cl)cc3c2C1.
What is the InChIKey of (2-chlorophenyl)-(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl)methanone?
The InChIKey is FCVOXRUJMWSMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O/c18-10-7-12-13-9-22(6-5-15(13)21-16(12)20-8-10)17(23)11-3-1-2-4-14(11)19/h1-4,7-8H,5-6,9H2,(H,20,21).
What are the key properties of (2-chlorophenyl)-(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl)methanone?
(2-chlorophenyl)-(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl)methanone has a molecular weight of 346.22 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl)methanone is sourced from PubChem (CID 46843289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).