14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),3,5,8,12,14,16-heptaene

C20H13ClN2O — CID 163452344

IUPAC14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),3,5,8,12,14,16-heptaene
SMILESClc1cccc(-c2cnc3c4c(oc3n2)C=CC2C=CC=CC42)c1
InChIInChI=1S/C20H13ClN2O/c21-14-6-3-5-13(10-14)16-11-22-19-18-15-7-2-1-4-12(15)8-9-17(18)24-20(19)23-16/h1-12,15H
InChIKeyBHPYJKKLPCDALS-UHFFFAOYSA-N
MW332.79 g/mol
LogP5.40
Rot. Bonds1

About 14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),3,5,8,12,14,16-heptaene

14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),3,5,8,12,14,16-heptaene (PubChem CID 163452344) has the molecular formula C20H13ClN2O and a molecular weight of 332.79 g/mol. Its IUPAC name is 14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),3,5,8,12,14,16-heptaene.

Molecular Properties

Compound Name14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),3,5,8,12,14,16-heptaene
PubChem CID163452344
Molecular FormulaC20H13ClN2O
Molecular Weight332.79 g/mol
Exact Mass332.07
IUPAC Name14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),3,5,8,12,14,16-heptaene
SMILESClc1cccc(-c2cnc3c4c(oc3n2)C=CC2C=CC=CC42)c1
InChIInChI=1S/C20H13ClN2O/c21-14-6-3-5-13(10-14)16-11-22-19-18-15-7-2-1-4-12(15)8-9-17(18)24-20(19)23-16/h1-12,15H
InChIKeyBHPYJKKLPCDALS-UHFFFAOYSA-N
XLogP5.40
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.79
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),3,5,8,12,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),3,5,8,12,14,16-heptaene?
The IUPAC name of 14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),3,5,8,12,14,16-heptaene (CID 163452344) is 14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),3,5,8,12,14,16-heptaene.
What is the SMILES notation for 14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),3,5,8,12,14,16-heptaene?
The canonical SMILES for 14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),3,5,8,12,14,16-heptaene is Clc1cccc(-c2cnc3c4c(oc3n2)C=CC2C=CC=CC42)c1.
What is the InChIKey of 14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),3,5,8,12,14,16-heptaene?
The InChIKey is BHPYJKKLPCDALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O/c21-14-6-3-5-13(10-14)16-11-22-19-18-15-7-2-1-4-12(15)8-9-17(18)24-20(19)23-16/h1-12,15H.
What are the key properties of 14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),3,5,8,12,14,16-heptaene?
14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),3,5,8,12,14,16-heptaene has a molecular weight of 332.79 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),3,5,8,12,14,16-heptaene is sourced from PubChem (CID 163452344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).