11-hydroxy-8-methyl-13-(4-methylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene

C17H21BN2O2 — CID 159952963

IUPAC11-hydroxy-8-methyl-13-(4-methylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
SMILESCc1nc2[nH]ccc2c2c1OB(O)C=C2C1CCC(C)CC1
InChIInChI=1S/C17H21BN2O2/c1-10-3-5-12(6-4-10)14-9-18(21)22-16-11(2)20-17-13(15(14)16)7-8-19-17/h7-10,12,21H,3-6H2,1-2H3,(H,19,20)
InChIKeyIXPMQVUYDQAITI-UHFFFAOYSA-N
MW296.18 g/mol
LogP3.49
Rot. Bonds1

About 11-hydroxy-8-methyl-13-(4-methylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene

11-hydroxy-8-methyl-13-(4-methylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene (PubChem CID 159952963) has the molecular formula C17H21BN2O2 and a molecular weight of 296.18 g/mol. Its IUPAC name is 11-hydroxy-8-methyl-13-(4-methylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene.

Molecular Properties

Compound Name11-hydroxy-8-methyl-13-(4-methylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
PubChem CID159952963
Molecular FormulaC17H21BN2O2
Molecular Weight296.18 g/mol
Exact Mass296.17
IUPAC Name11-hydroxy-8-methyl-13-(4-methylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
SMILESCc1nc2[nH]ccc2c2c1OB(O)C=C2C1CCC(C)CC1
InChIInChI=1S/C17H21BN2O2/c1-10-3-5-12(6-4-10)14-9-18(21)22-16-11(2)20-17-13(15(14)16)7-8-19-17/h7-10,12,21H,3-6H2,1-2H3,(H,19,20)
InChIKeyIXPMQVUYDQAITI-UHFFFAOYSA-N
XLogP3.49
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-8-methyl-13-(4-methylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
The IUPAC name of 11-hydroxy-8-methyl-13-(4-methylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene (CID 159952963) is 11-hydroxy-8-methyl-13-(4-methylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene.
What is the SMILES notation for 11-hydroxy-8-methyl-13-(4-methylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
The canonical SMILES for 11-hydroxy-8-methyl-13-(4-methylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene is Cc1nc2[nH]ccc2c2c1OB(O)C=C2C1CCC(C)CC1.
What is the InChIKey of 11-hydroxy-8-methyl-13-(4-methylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
The InChIKey is IXPMQVUYDQAITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN2O2/c1-10-3-5-12(6-4-10)14-9-18(21)22-16-11(2)20-17-13(15(14)16)7-8-19-17/h7-10,12,21H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 11-hydroxy-8-methyl-13-(4-methylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
11-hydroxy-8-methyl-13-(4-methylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene has a molecular weight of 296.18 g/mol, XLogP of 3.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-8-methyl-13-(4-methylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene is sourced from PubChem (CID 159952963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).