16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one

C21H14N2O — CID 141273084

IUPAC16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one
SMILESCc1cc2nc3c4c(nccc4c2cc1C)C(=O)c1ccccc1-3
InChIInChI=1S/C21H14N2O/c1-11-9-16-13-7-8-22-20-18(13)19(23-17(16)10-12(11)2)14-5-3-4-6-15(14)21(20)24/h3-10H,1-2H3
InChIKeyLGUPXFRASGSHEJ-UHFFFAOYSA-N
MW310.36 g/mol
LogP4.61
Rot. Bonds

About 16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one

16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one (PubChem CID 141273084) has the molecular formula C21H14N2O and a molecular weight of 310.36 g/mol. Its IUPAC name is 16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one.

Molecular Properties

Compound Name16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one
PubChem CID141273084
Molecular FormulaC21H14N2O
Molecular Weight310.36 g/mol
Exact Mass310.11
IUPAC Name16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one
SMILESCc1cc2nc3c4c(nccc4c2cc1C)C(=O)c1ccccc1-3
InChIInChI=1S/C21H14N2O/c1-11-9-16-13-7-8-22-20-18(13)19(23-17(16)10-12(11)2)14-5-3-4-6-15(14)21(20)24/h3-10H,1-2H3
InChIKeyLGUPXFRASGSHEJ-UHFFFAOYSA-N
XLogP4.61
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one with MolForge

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Related Compounds

10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
CID 23245300
5-hydroxy-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one
CID 136734685
5-methyl-6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one
CID 102226712
3-hydroxy-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one
CID 136734684
6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
CID 134604690
2,12,17-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one
CID 122207278
5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one
CID 155808922
7-methylindeno[1,2-b]quinoxalin-11-one
CID 2799070
11-methoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 15634400
3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
CID 10872144
5-(3-phenylcarbazol-9-yl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
CID 147718038
11-(2-methylphenyl)-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one
CID 2253905

Frequently Asked Questions

What is the IUPAC name of 16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one?
The IUPAC name of 16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one (CID 141273084) is 16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one.
What is the SMILES notation for 16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one?
The canonical SMILES for 16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one is Cc1cc2nc3c4c(nccc4c2cc1C)C(=O)c1ccccc1-3.
What is the InChIKey of 16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one?
The InChIKey is LGUPXFRASGSHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O/c1-11-9-16-13-7-8-22-20-18(13)19(23-17(16)10-12(11)2)14-5-3-4-6-15(14)21(20)24/h3-10H,1-2H3.
What are the key properties of 16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one?
16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one has a molecular weight of 310.36 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one is sourced from PubChem (CID 141273084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).