9-methyl-20-oxa-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,15,17-octaene

C18H14N2O — CID 163467128

IUPAC9-methyl-20-oxa-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,15,17-octaene
SMILESCn1c2cccnc2c2c3c(ccc21)C1C=CC=CC1O3
InChIInChI=1S/C18H14N2O/c1-20-13-9-8-12-11-5-2-3-7-15(11)21-18(12)16(13)17-14(20)6-4-10-19-17/h2-11,15H,1H3
InChIKeyBTNVIUZHMNLBLD-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.70
Rot. Bonds

About 9-methyl-20-oxa-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,15,17-octaene

9-methyl-20-oxa-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,15,17-octaene (PubChem CID 163467128) has the molecular formula C18H14N2O and a molecular weight of 274.32 g/mol. Its IUPAC name is 9-methyl-20-oxa-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,15,17-octaene.

Molecular Properties

Compound Name9-methyl-20-oxa-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,15,17-octaene
PubChem CID163467128
Molecular FormulaC18H14N2O
Molecular Weight274.32 g/mol
Exact Mass274.11
IUPAC Name9-methyl-20-oxa-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,15,17-octaene
SMILESCn1c2cccnc2c2c3c(ccc21)C1C=CC=CC1O3
InChIInChI=1S/C18H14N2O/c1-20-13-9-8-12-11-5-2-3-7-15(11)21-18(12)16(13)17-14(20)6-4-10-19-17/h2-11,15H,1H3
InChIKeyBTNVIUZHMNLBLD-UHFFFAOYSA-N
XLogP3.70
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-methyl-20-oxa-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-20-oxa-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,15,17-octaene?
The IUPAC name of 9-methyl-20-oxa-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,15,17-octaene (CID 163467128) is 9-methyl-20-oxa-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,15,17-octaene.
What is the SMILES notation for 9-methyl-20-oxa-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,15,17-octaene?
The canonical SMILES for 9-methyl-20-oxa-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,15,17-octaene is Cn1c2cccnc2c2c3c(ccc21)C1C=CC=CC1O3.
What is the InChIKey of 9-methyl-20-oxa-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,15,17-octaene?
The InChIKey is BTNVIUZHMNLBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O/c1-20-13-9-8-12-11-5-2-3-7-15(11)21-18(12)16(13)17-14(20)6-4-10-19-17/h2-11,15H,1H3.
What are the key properties of 9-methyl-20-oxa-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,15,17-octaene?
9-methyl-20-oxa-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,15,17-octaene has a molecular weight of 274.32 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-20-oxa-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,15,17-octaene is sourced from PubChem (CID 163467128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).