2,2-difluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropane-1-carboxamide

C18H17BF2N2O3 — CID 158185614

IUPAC2,2-difluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropane-1-carboxamide
SMILESO=C(NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1)C1CC1(F)F
InChIInChI=1S/C18H17BF2N2O3/c20-18(21)6-13(18)17(24)23-10-4-9(5-10)12-7-19(25)26-15-8-22-14-3-1-2-11(14)16(12)15/h1-2,7-10,13,25H,3-6H2,(H,23,24)
InChIKeyYJDFMTQFJITRDU-UHFFFAOYSA-N
MW358.15 g/mol
LogP2.00
Rot. Bonds3

About 2,2-difluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropane-1-carboxamide

2,2-difluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropane-1-carboxamide (PubChem CID 158185614) has the molecular formula C18H17BF2N2O3 and a molecular weight of 358.15 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropane-1-carboxamide
PubChem CID158185614
Molecular FormulaC18H17BF2N2O3
Molecular Weight358.15 g/mol
Exact Mass358.13
IUPAC Name2,2-difluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropane-1-carboxamide
SMILESO=C(NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1)C1CC1(F)F
InChIInChI=1S/C18H17BF2N2O3/c20-18(21)6-13(18)17(24)23-10-4-9(5-10)12-7-19(25)26-15-8-22-14-3-1-2-11(14)16(12)15/h1-2,7-10,13,25H,3-6H2,(H,23,24)
InChIKeyYJDFMTQFJITRDU-UHFFFAOYSA-N
XLogP2.00
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-difluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropane-1-carboxamide (CID 158185614) is 2,2-difluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropane-1-carboxamide is O=C(NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1)C1CC1(F)F.
What is the InChIKey of 2,2-difluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropane-1-carboxamide?
The InChIKey is YJDFMTQFJITRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BF2N2O3/c20-18(21)6-13(18)17(24)23-10-4-9(5-10)12-7-19(25)26-15-8-22-14-3-1-2-11(14)16(12)15/h1-2,7-10,13,25H,3-6H2,(H,23,24).
What are the key properties of 2,2-difluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropane-1-carboxamide?
2,2-difluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropane-1-carboxamide has a molecular weight of 358.15 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 158185614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).