3,3,18-trimethyl-15-oxa-17,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene

C21H18N2O — CID 170363668

IUPAC3,3,18-trimethyl-15-oxa-17,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene
SMILESCc1cnc2c(n1)OCc1ccc3c(c1-2)C(C)(C)c1ccccc1-3
InChIInChI=1S/C21H18N2O/c1-12-10-22-19-17-13(11-24-20(19)23-12)8-9-15-14-6-4-5-7-16(14)21(2,3)18(15)17/h4-10H,11H2,1-3H3
InChIKeyVYQXBDBOXUMEDW-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.65
Rot. Bonds

About 3,3,18-trimethyl-15-oxa-17,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene

3,3,18-trimethyl-15-oxa-17,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene (PubChem CID 170363668) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is 3,3,18-trimethyl-15-oxa-17,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene.

Molecular Properties

Compound Name3,3,18-trimethyl-15-oxa-17,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene
PubChem CID170363668
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name3,3,18-trimethyl-15-oxa-17,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene
SMILESCc1cnc2c(n1)OCc1ccc3c(c1-2)C(C)(C)c1ccccc1-3
InChIInChI=1S/C21H18N2O/c1-12-10-22-19-17-13(11-24-20(19)23-12)8-9-15-14-6-4-5-7-16(14)21(2,3)18(15)17/h4-10H,11H2,1-3H3
InChIKeyVYQXBDBOXUMEDW-UHFFFAOYSA-N
XLogP4.65
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3,18-trimethyl-15-oxa-17,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene with MolForge

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Related Compounds

2,9,9-trimethyl-1-(2-methylphenyl)fluorene
CID 145007121
24,24-dimethyl-12-oxa-4,19-diazahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18(23),19,21-undecaene
CID 170363665
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-3,5-dimethylpyrazine
CID 58461083
11,11-dimethylindeno[1,2-c]quinoline
CID 164705506
2-(9,9-dimethylfluoren-1-yl)-4-methylpyridine
CID 156655026
1-(9,9-dimethylfluoren-1-yl)-9,9-dimethylxanthene
CID 177127970
2,9,9-trimethylfluoren-1-amine
CID 142604621
11,11-dimethylbenzo[a]fluorene;ethane
CID 144938734
1-(9,9-dimethylfluoren-1-yl)isoquinoline
CID 90835059
3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene
CID 170363604
9,9-dimethyl-1-naphthalen-1-ylfluorene
CID 144938636
2,12,12-trimethyl-7H-indeno[1,2-a]fluorene
CID 142054010

Frequently Asked Questions

What is the IUPAC name of 3,3,18-trimethyl-15-oxa-17,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene?
The IUPAC name of 3,3,18-trimethyl-15-oxa-17,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene (CID 170363668) is 3,3,18-trimethyl-15-oxa-17,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene.
What is the SMILES notation for 3,3,18-trimethyl-15-oxa-17,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene?
The canonical SMILES for 3,3,18-trimethyl-15-oxa-17,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene is Cc1cnc2c(n1)OCc1ccc3c(c1-2)C(C)(C)c1ccccc1-3.
What is the InChIKey of 3,3,18-trimethyl-15-oxa-17,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene?
The InChIKey is VYQXBDBOXUMEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O/c1-12-10-22-19-17-13(11-24-20(19)23-12)8-9-15-14-6-4-5-7-16(14)21(2,3)18(15)17/h4-10H,11H2,1-3H3.
What are the key properties of 3,3,18-trimethyl-15-oxa-17,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene?
3,3,18-trimethyl-15-oxa-17,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene has a molecular weight of 314.39 g/mol, XLogP of 4.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,18-trimethyl-15-oxa-17,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene is sourced from PubChem (CID 170363668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).