12-chloro-3-phenyl-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C16H13ClN2O — CID 118152398

IUPAC12-chloro-3-phenyl-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESClc1ccc2nc3c(n2c1)C(c1ccccc1)OCC3
InChIInChI=1S/C16H13ClN2O/c17-12-6-7-14-18-13-8-9-20-16(15(13)19(14)10-12)11-4-2-1-3-5-11/h1-7,10,16H,8-9H2
InChIKeyAUSNKLAVJKVGER-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.65
Rot. Bonds1

About 12-chloro-3-phenyl-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

12-chloro-3-phenyl-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 118152398) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 12-chloro-3-phenyl-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name12-chloro-3-phenyl-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID118152398
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name12-chloro-3-phenyl-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESClc1ccc2nc3c(n2c1)C(c1ccccc1)OCC3
InChIInChI=1S/C16H13ClN2O/c17-12-6-7-14-18-13-8-9-20-16(15(13)19(14)10-12)11-4-2-1-3-5-11/h1-7,10,16H,8-9H2
InChIKeyAUSNKLAVJKVGER-UHFFFAOYSA-N
XLogP3.65
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-3-phenyl-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 12-chloro-3-phenyl-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 118152398) is 12-chloro-3-phenyl-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 12-chloro-3-phenyl-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 12-chloro-3-phenyl-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is Clc1ccc2nc3c(n2c1)C(c1ccccc1)OCC3.
What is the InChIKey of 12-chloro-3-phenyl-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is AUSNKLAVJKVGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c17-12-6-7-14-18-13-8-9-20-16(15(13)19(14)10-12)11-4-2-1-3-5-11/h1-7,10,16H,8-9H2.
What are the key properties of 12-chloro-3-phenyl-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
12-chloro-3-phenyl-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 284.75 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-3-phenyl-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 118152398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).