16-amino-13-benzyl-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;13-benzyl-16-chloro-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;methane

C42H40ClN9O2 — CID 162146085

IUPAC16-amino-13-benzyl-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;13-benzyl-16-chloro-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;methane
SMILESC.C.Nc1nc2c(c3nn(Cc4ccccc4)c(=O)n13)CCc1ccccc1-2.O=c1n(Cc2ccccc2)nc2c3c(nc(Cl)n12)-c1ccccc1CC3
InChIInChI=1S/C20H15ClN4O.C20H17N5O.2CH4/c2*21-19-22-17-15-9-5-4-8-14(15)10-11-16(17)18-23-24(20(26)25(18)19)12-13-6-2-1-3-7-13;;/h1-9H,10-12H2;1-9H,10-12H2,(H2,21,22);2*1H4
InChIKeyZKOMMLFMAIEHFK-UHFFFAOYSA-N
MW738.30 g/mol
LogP6.92
Rot. Bonds4

About 16-amino-13-benzyl-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;13-benzyl-16-chloro-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;methane

16-amino-13-benzyl-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;13-benzyl-16-chloro-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;methane (PubChem CID 162146085) has the molecular formula C42H40ClN9O2 and a molecular weight of 738.30 g/mol. Its IUPAC name is 16-amino-13-benzyl-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;13-benzyl-16-chloro-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;methane.

Molecular Properties

Compound Name16-amino-13-benzyl-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;13-benzyl-16-chloro-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;methane
PubChem CID162146085
Molecular FormulaC42H40ClN9O2
Molecular Weight738.30 g/mol
Exact Mass737.30
IUPAC Name16-amino-13-benzyl-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;13-benzyl-16-chloro-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;methane
SMILESC.C.Nc1nc2c(c3nn(Cc4ccccc4)c(=O)n13)CCc1ccccc1-2.O=c1n(Cc2ccccc2)nc2c3c(nc(Cl)n12)-c1ccccc1CC3
InChIInChI=1S/C20H15ClN4O.C20H17N5O.2CH4/c2*21-19-22-17-15-9-5-4-8-14(15)10-11-16(17)18-23-24(20(26)25(18)19)12-13-6-2-1-3-7-13;;/h1-9H,10-12H2;1-9H,10-12H2,(H2,21,22);2*1H4
InChIKeyZKOMMLFMAIEHFK-UHFFFAOYSA-N
XLogP6.92
TPSA130.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.30
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 16-amino-13-benzyl-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;13-benzyl-16-chloro-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-amino-13-benzyl-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;13-benzyl-16-chloro-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;methane?
The IUPAC name of 16-amino-13-benzyl-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;13-benzyl-16-chloro-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;methane (CID 162146085) is 16-amino-13-benzyl-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;13-benzyl-16-chloro-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;methane.
What is the SMILES notation for 16-amino-13-benzyl-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;13-benzyl-16-chloro-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;methane?
The canonical SMILES for 16-amino-13-benzyl-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;13-benzyl-16-chloro-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;methane is C.C.Nc1nc2c(c3nn(Cc4ccccc4)c(=O)n13)CCc1ccccc1-2.O=c1n(Cc2ccccc2)nc2c3c(nc(Cl)n12)-c1ccccc1CC3.
What is the InChIKey of 16-amino-13-benzyl-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;13-benzyl-16-chloro-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;methane?
The InChIKey is ZKOMMLFMAIEHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O.C20H17N5O.2CH4/c2*21-19-22-17-15-9-5-4-8-14(15)10-11-16(17)18-23-24(20(26)25(18)19)12-13-6-2-1-3-7-13;;/h1-9H,10-12H2;1-9H,10-12H2,(H2,21,22);2*1H4.
What are the key properties of 16-amino-13-benzyl-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;13-benzyl-16-chloro-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;methane?
16-amino-13-benzyl-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;13-benzyl-16-chloro-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;methane has a molecular weight of 738.30 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 16-amino-13-benzyl-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;13-benzyl-16-chloro-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,16-hexaen-14-one;methane is sourced from PubChem (CID 162146085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).