N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide

C18H15FN2O3 — CID 90972430

IUPACN-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide
SMILESO=C(Nn1c(O)c2c(c1O)C1C=CC2C2CC12)c1cccc(F)c1
InChIInChI=1S/C18H15FN2O3/c19-9-3-1-2-8(6-9)16(22)20-21-17(23)14-10-4-5-11(13-7-12(10)13)15(14)18(21)24/h1-6,10-13,23-24H,7H2,(H,20,22)
InChIKeyCOLAJTVSGUNLPW-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.81
Rot. Bonds2

About N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide

N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide (PubChem CID 90972430) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide.

Molecular Properties

Compound NameN-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide
PubChem CID90972430
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC NameN-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide
SMILESO=C(Nn1c(O)c2c(c1O)C1C=CC2C2CC12)c1cccc(F)c1
InChIInChI=1S/C18H15FN2O3/c19-9-3-1-2-8(6-9)16(22)20-21-17(23)14-10-4-5-11(13-7-12(10)13)15(14)18(21)24/h1-6,10-13,23-24H,7H2,(H,20,22)
InChIKeyCOLAJTVSGUNLPW-UHFFFAOYSA-N
XLogP2.81
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-Dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide
CID 91572954
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-4-(trifluoromethyl)benzamide
CID 90826898
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5-trien-4-yl)-4-(trifluoromethyl)benzamide
CID 90829914
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-N-(trifluoromethyl)benzamide
CID 90916172
N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 91003008
N-[(8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]-4-(trifluoromethyl)benzamide
CID 91056097
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide
CID 91081363
N-[(8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-4-(trifluoromethyl)benzamide
CID 91150631
N-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-4-(trifluoromethyl)benzamide
CID 91215361
N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-fluorobenzamide
CID 91219440
N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide
CID 91347940
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide
CID 91358645

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide?
The IUPAC name of N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide (CID 90972430) is N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide.
What is the SMILES notation for N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide?
The canonical SMILES for N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide is O=C(Nn1c(O)c2c(c1O)C1C=CC2C2CC12)c1cccc(F)c1.
What is the InChIKey of N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide?
The InChIKey is COLAJTVSGUNLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c19-9-3-1-2-8(6-9)16(22)20-21-17(23)14-10-4-5-11(13-7-12(10)13)15(14)18(21)24/h1-6,10-13,23-24H,7H2,(H,20,22).
What are the key properties of N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide?
N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide has a molecular weight of 326.33 g/mol, XLogP of 2.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide is sourced from PubChem (CID 90972430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).