4-chloro-9,11-dimethyl-15-oxa-8,12-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-16-one

C16H11ClN2O2 — CID 11833456

IUPAC4-chloro-9,11-dimethyl-15-oxa-8,12-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-16-one
SMILESCc1nc2c(c3c1c(C)nc1ccc(Cl)cc13)C(=O)OC2
InChIInChI=1S/C16H11ClN2O2/c1-7-13-8(2)19-12-6-21-16(20)15(12)14(13)10-5-9(17)3-4-11(10)18-7/h3-5H,6H2,1-2H3
InChIKeyBNVMUPGHKJDMEP-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.72
Rot. Bonds

About 4-chloro-9,11-dimethyl-15-oxa-8,12-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-16-one

4-chloro-9,11-dimethyl-15-oxa-8,12-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-16-one (PubChem CID 11833456) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 4-chloro-9,11-dimethyl-15-oxa-8,12-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-16-one.

Molecular Properties

Compound Name4-chloro-9,11-dimethyl-15-oxa-8,12-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-16-one
PubChem CID11833456
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name4-chloro-9,11-dimethyl-15-oxa-8,12-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-16-one
SMILESCc1nc2c(c3c1c(C)nc1ccc(Cl)cc13)C(=O)OC2
InChIInChI=1S/C16H11ClN2O2/c1-7-13-8(2)19-12-6-21-16(20)15(12)14(13)10-5-9(17)3-4-11(10)18-7/h3-5H,6H2,1-2H3
InChIKeyBNVMUPGHKJDMEP-UHFFFAOYSA-N
XLogP3.72
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-chloro-9,11-dimethyl-15-oxa-8,12-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-9,11-dimethyl-15-oxa-8,12-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-16-one?
The IUPAC name of 4-chloro-9,11-dimethyl-15-oxa-8,12-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-16-one (CID 11833456) is 4-chloro-9,11-dimethyl-15-oxa-8,12-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-16-one.
What is the SMILES notation for 4-chloro-9,11-dimethyl-15-oxa-8,12-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-16-one?
The canonical SMILES for 4-chloro-9,11-dimethyl-15-oxa-8,12-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-16-one is Cc1nc2c(c3c1c(C)nc1ccc(Cl)cc13)C(=O)OC2.
What is the InChIKey of 4-chloro-9,11-dimethyl-15-oxa-8,12-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-16-one?
The InChIKey is BNVMUPGHKJDMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c1-7-13-8(2)19-12-6-21-16(20)15(12)14(13)10-5-9(17)3-4-11(10)18-7/h3-5H,6H2,1-2H3.
What are the key properties of 4-chloro-9,11-dimethyl-15-oxa-8,12-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-16-one?
4-chloro-9,11-dimethyl-15-oxa-8,12-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-16-one has a molecular weight of 298.73 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-9,11-dimethyl-15-oxa-8,12-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-16-one is sourced from PubChem (CID 11833456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).