19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one

C20H16N4O — CID 16727122

IUPAC19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
SMILESCn1cc2c(n1)CCc1c-2c2c(c3c1[nH]c1ccccc13)CNC2=O
InChIInChI=1S/C20H16N4O/c1-24-9-13-15(23-24)7-6-11-16(13)18-12(8-21-20(18)25)17-10-4-2-3-5-14(10)22-19(11)17/h2-5,9,22H,6-8H2,1H3,(H,21,25)
InChIKeyGOPWMXCRSJOJRB-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.06
Rot. Bonds

About 19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one

19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one (PubChem CID 16727122) has the molecular formula C20H16N4O and a molecular weight of 328.37 g/mol. Its IUPAC name is 19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one.

Molecular Properties

Compound Name19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
PubChem CID16727122
Molecular FormulaC20H16N4O
Molecular Weight328.37 g/mol
Exact Mass328.13
IUPAC Name19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
SMILESCn1cc2c(n1)CCc1c-2c2c(c3c1[nH]c1ccccc13)CNC2=O
InChIInChI=1S/C20H16N4O/c1-24-9-13-15(23-24)7-6-11-16(13)18-12(8-21-20(18)25)17-10-4-2-3-5-14(10)22-19(11)17/h2-5,9,22H,6-8H2,1H3,(H,21,25)
InChIKeyGOPWMXCRSJOJRB-UHFFFAOYSA-N
XLogP3.06
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one?
The IUPAC name of 19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one (CID 16727122) is 19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one.
What is the SMILES notation for 19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one?
The canonical SMILES for 19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one is Cn1cc2c(n1)CCc1c-2c2c(c3c1[nH]c1ccccc13)CNC2=O.
What is the InChIKey of 19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one?
The InChIKey is GOPWMXCRSJOJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c1-24-9-13-15(23-24)7-6-11-16(13)18-12(8-21-20(18)25)17-10-4-2-3-5-14(10)22-19(11)17/h2-5,9,22H,6-8H2,1H3,(H,21,25).
What are the key properties of 19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one?
19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one has a molecular weight of 328.37 g/mol, XLogP of 3.06, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one is sourced from PubChem (CID 16727122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).