13-chloro-9,9-dimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,11,13,15-heptaene

C16H13ClN2O — CID 103095238

IUPAC13-chloro-9,9-dimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,11,13,15-heptaene
SMILESCC1(C)Oc2ccccc2-c2c1nc1c(Cl)cccn21
InChIInChI=1S/C16H13ClN2O/c1-16(2)14-13(10-6-3-4-8-12(10)20-16)19-9-5-7-11(17)15(19)18-14/h3-9H,1-2H3
InChIKeyZNSLSQMSGZLZJV-UHFFFAOYSA-N
MW284.75 g/mol
LogP4.28
Rot. Bonds

About 13-chloro-9,9-dimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,11,13,15-heptaene

13-chloro-9,9-dimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,11,13,15-heptaene (PubChem CID 103095238) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 13-chloro-9,9-dimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,11,13,15-heptaene.

Molecular Properties

Compound Name13-chloro-9,9-dimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,11,13,15-heptaene
PubChem CID103095238
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name13-chloro-9,9-dimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,11,13,15-heptaene
SMILESCC1(C)Oc2ccccc2-c2c1nc1c(Cl)cccn21
InChIInChI=1S/C16H13ClN2O/c1-16(2)14-13(10-6-3-4-8-12(10)20-16)19-9-5-7-11(17)15(19)18-14/h3-9H,1-2H3
InChIKeyZNSLSQMSGZLZJV-UHFFFAOYSA-N
XLogP4.28
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-chloro-9,9-dimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,11,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-9,9-dimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,11,13,15-heptaene?
The IUPAC name of 13-chloro-9,9-dimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,11,13,15-heptaene (CID 103095238) is 13-chloro-9,9-dimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,11,13,15-heptaene.
What is the SMILES notation for 13-chloro-9,9-dimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,11,13,15-heptaene?
The canonical SMILES for 13-chloro-9,9-dimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,11,13,15-heptaene is CC1(C)Oc2ccccc2-c2c1nc1c(Cl)cccn21.
What is the InChIKey of 13-chloro-9,9-dimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,11,13,15-heptaene?
The InChIKey is ZNSLSQMSGZLZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c1-16(2)14-13(10-6-3-4-8-12(10)20-16)19-9-5-7-11(17)15(19)18-14/h3-9H,1-2H3.
What are the key properties of 13-chloro-9,9-dimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,11,13,15-heptaene?
13-chloro-9,9-dimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,11,13,15-heptaene has a molecular weight of 284.75 g/mol, XLogP of 4.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-9,9-dimethyl-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,11,13,15-heptaene is sourced from PubChem (CID 103095238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).