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

C23H20FN3O3 — CID 151045285

IUPAC7-fluoro-4-hydroxy-N-(1H-indol-7-ylmethyl)-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)NCc4cccc5cc[nH]c45)c(=O)n1c23
InChIInChI=1S/C23H20FN3O3/c1-12-5-6-14-9-16(24)10-17-20(14)27(12)23(30)18(21(17)28)22(29)26-11-15-4-2-3-13-7-8-25-19(13)15/h2-4,7-10,12,25,28H,5-6,11H2,1H3,(H,26,29)
InChIKeyMCYBWLNAGWPZGI-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.76
Rot. Bonds3

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

7-fluoro-4-hydroxy-N-(1H-indol-7-ylmethyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 151045285) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is 7-fluoro-4-hydroxy-N-(1H-indol-7-ylmethyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-4-hydroxy-N-(1H-indol-7-ylmethyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
PubChem CID151045285
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name7-fluoro-4-hydroxy-N-(1H-indol-7-ylmethyl)-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)NCc4cccc5cc[nH]c45)c(=O)n1c23
InChIInChI=1S/C23H20FN3O3/c1-12-5-6-14-9-16(24)10-17-20(14)27(12)23(30)18(21(17)28)22(29)26-11-15-4-2-3-13-7-8-25-19(13)15/h2-4,7-10,12,25,28H,5-6,11H2,1H3,(H,26,29)
InChIKeyMCYBWLNAGWPZGI-UHFFFAOYSA-N
XLogP3.76
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-fluoro-4-hydroxy-N-[(2-methoxy-3-pyridinyl)methyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 151989858
N-[(6-chloro-3-pyridinyl)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 151417654
7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
CID 54696372
7-fluoro-4-hydroxy-12-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 155537480
2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride
CID 54746842
(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-piperazine-1,4-diium-1-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54708495
(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54687566
(12S)-7-fluoro-4-hydroxy-N-(3-hydroxy-2-pyridinyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54712598
7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-2-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54679462
(12S)-7-fluoro-4-hydroxy-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54718795
5-fluoro-N-(1H-indol-7-ylmethyl)-2,3-dihydroindole-1-carboxamide
CID 167942706
(2R)-9-hydroxy-2-methyl-N-[(4-methylphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 99806611

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-hydroxy-N-(1H-indol-7-ylmethyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of 7-fluoro-4-hydroxy-N-(1H-indol-7-ylmethyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 151045285) is 7-fluoro-4-hydroxy-N-(1H-indol-7-ylmethyl)-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 7-fluoro-4-hydroxy-N-(1H-indol-7-ylmethyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for 7-fluoro-4-hydroxy-N-(1H-indol-7-ylmethyl)-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)NCc4cccc5cc[nH]c45)c(=O)n1c23.
What is the InChIKey of 7-fluoro-4-hydroxy-N-(1H-indol-7-ylmethyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is MCYBWLNAGWPZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3/c1-12-5-6-14-9-16(24)10-17-20(14)27(12)23(30)18(21(17)28)22(29)26-11-15-4-2-3-13-7-8-25-19(13)15/h2-4,7-10,12,25,28H,5-6,11H2,1H3,(H,26,29).
What are the key properties of 7-fluoro-4-hydroxy-N-(1H-indol-7-ylmethyl)-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
7-fluoro-4-hydroxy-N-(1H-indol-7-ylmethyl)-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 405.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-hydroxy-N-(1H-indol-7-ylmethyl)-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 151045285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).