6-methyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene

C20H14N2O — CID 132849953

IUPAC6-methyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene
SMILESCc1ccc2c(c1)-c1nc3cnc4ccccc4c3cc1CO2
InChIInChI=1S/C20H14N2O/c1-12-6-7-19-16(8-12)20-13(11-23-19)9-15-14-4-2-3-5-17(14)21-10-18(15)22-20/h2-10H,11H2,1H3
InChIKeyOBYTUYAJTNNQDP-UHFFFAOYSA-N
MW298.35 g/mol
LogP4.65
Rot. Bonds

About 6-methyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene

6-methyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene (PubChem CID 132849953) has the molecular formula C20H14N2O and a molecular weight of 298.35 g/mol. Its IUPAC name is 6-methyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene.

Molecular Properties

Compound Name6-methyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene
PubChem CID132849953
Molecular FormulaC20H14N2O
Molecular Weight298.35 g/mol
Exact Mass298.11
IUPAC Name6-methyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene
SMILESCc1ccc2c(c1)-c1nc3cnc4ccccc4c3cc1CO2
InChIInChI=1S/C20H14N2O/c1-12-6-7-19-16(8-12)20-13(11-23-19)9-15-14-4-2-3-5-17(14)21-10-18(15)22-20/h2-10H,11H2,1H3
InChIKeyOBYTUYAJTNNQDP-UHFFFAOYSA-N
XLogP4.65
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene?
The IUPAC name of 6-methyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene (CID 132849953) is 6-methyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene.
What is the SMILES notation for 6-methyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene?
The canonical SMILES for 6-methyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene is Cc1ccc2c(c1)-c1nc3cnc4ccccc4c3cc1CO2.
What is the InChIKey of 6-methyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene?
The InChIKey is OBYTUYAJTNNQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O/c1-12-6-7-19-16(8-12)20-13(11-23-19)9-15-14-4-2-3-5-17(14)21-10-18(15)22-20/h2-10H,11H2,1H3.
What are the key properties of 6-methyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene?
6-methyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene has a molecular weight of 298.35 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 6-methyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene is sourced from PubChem (CID 132849953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).