N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide

C20H18BN3O3 — CID 159389097

IUPACN-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide
SMILESO=C(NC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1)c1ccccc1
InChIInChI=1S/C20H18BN3O3/c25-20(12-4-2-1-3-5-12)24-14-8-13(9-14)16-10-21(26)27-17-11-23-19-15(18(16)17)6-7-22-19/h1-7,10-11,13-14,26H,8-9H2,(H,22,23)(H,24,25)
InChIKeyDGQMSGJHUUDRMD-UHFFFAOYSA-N
MW359.19 g/mol
LogP2.57
Rot. Bonds3

About N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide

N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide (PubChem CID 159389097) has the molecular formula C20H18BN3O3 and a molecular weight of 359.19 g/mol. Its IUPAC name is N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide.

Molecular Properties

Compound NameN-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide
PubChem CID159389097
Molecular FormulaC20H18BN3O3
Molecular Weight359.19 g/mol
Exact Mass359.14
IUPAC NameN-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide
SMILESO=C(NC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1)c1ccccc1
InChIInChI=1S/C20H18BN3O3/c25-20(12-4-2-1-3-5-12)24-14-8-13(9-14)16-10-21(26)27-17-11-23-19-15(18(16)17)6-7-22-19/h1-7,10-11,13-14,26H,8-9H2,(H,22,23)(H,24,25)
InChIKeyDGQMSGJHUUDRMD-UHFFFAOYSA-N
XLogP2.57
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide?
The IUPAC name of N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide (CID 159389097) is N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide.
What is the SMILES notation for N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide?
The canonical SMILES for N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide is O=C(NC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1)c1ccccc1.
What is the InChIKey of N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide?
The InChIKey is DGQMSGJHUUDRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BN3O3/c25-20(12-4-2-1-3-5-12)24-14-8-13(9-14)16-10-21(26)27-17-11-23-19-15(18(16)17)6-7-22-19/h1-7,10-11,13-14,26H,8-9H2,(H,22,23)(H,24,25).
What are the key properties of N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide?
N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide has a molecular weight of 359.19 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide is sourced from PubChem (CID 159389097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).