N-[(3-carbamoylphenyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

C22H20FN3O4 — CID 151925448

IUPACN-[(3-carbamoylphenyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESCC1CCc2cc(F)cc3c(O)c(C(=O)NCc4cccc(C(N)=O)c4)c(=O)n1c23
InChIInChI=1S/C22H20FN3O4/c1-11-5-6-13-8-15(23)9-16-18(13)26(11)22(30)17(19(16)27)21(29)25-10-12-3-2-4-14(7-12)20(24)28/h2-4,7-9,11,27H,5-6,10H2,1H3,(H2,24,28)(H,25,29)
InChIKeySXQSFBTXEHIIMJ-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.38
Rot. Bonds4

About N-[(3-carbamoylphenyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

N-[(3-carbamoylphenyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 151925448) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is N-[(3-carbamoylphenyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamoylphenyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
PubChem CID151925448
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC NameN-[(3-carbamoylphenyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESCC1CCc2cc(F)cc3c(O)c(C(=O)NCc4cccc(C(N)=O)c4)c(=O)n1c23
InChIInChI=1S/C22H20FN3O4/c1-11-5-6-13-8-15(23)9-16-18(13)26(11)22(30)17(19(16)27)21(29)25-10-12-3-2-4-14(7-12)20(24)28/h2-4,7-9,11,27H,5-6,10H2,1H3,(H2,24,28)(H,25,29)
InChIKeySXQSFBTXEHIIMJ-UHFFFAOYSA-N
XLogP2.38
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamoylphenyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of N-[(3-carbamoylphenyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 151925448) is N-[(3-carbamoylphenyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.
What is the SMILES notation for N-[(3-carbamoylphenyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for N-[(3-carbamoylphenyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is CC1CCc2cc(F)cc3c(O)c(C(=O)NCc4cccc(C(N)=O)c4)c(=O)n1c23.
What is the InChIKey of N-[(3-carbamoylphenyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is SXQSFBTXEHIIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-11-5-6-13-8-15(23)9-16-18(13)26(11)22(30)17(19(16)27)21(29)25-10-12-3-2-4-14(7-12)20(24)28/h2-4,7-9,11,27H,5-6,10H2,1H3,(H2,24,28)(H,25,29).
What are the key properties of N-[(3-carbamoylphenyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
N-[(3-carbamoylphenyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamoylphenyl)methyl]-7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 151925448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).