10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

C23H25FN4O2 — CID 69231454

IUPAC10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCC(CCc1c[nH]c2ccc(F)cc12)NC1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIInChI=1S/C23H25FN4O2/c1-13(5-6-14-12-25-18-8-7-15(24)11-17(14)18)26-20-9-10-28-21-16(22(20)29)3-2-4-19(21)27-23(28)30/h2-4,7-8,11-13,20,22,25-26,29H,5-6,9-10H2,1H3,(H,27,30)
InChIKeyCJMJDJXFEMLTNM-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.37
Rot. Bonds5

About 10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (PubChem CID 69231454) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.

Molecular Properties

Compound Name10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
PubChem CID69231454
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCC(CCc1c[nH]c2ccc(F)cc12)NC1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIInChI=1S/C23H25FN4O2/c1-13(5-6-14-12-25-18-8-7-15(24)11-17(14)18)26-20-9-10-28-21-16(22(20)29)3-2-4-19(21)27-23(28)30/h2-4,7-8,11-13,20,22,25-26,29H,5-6,9-10H2,1H3,(H,27,30)
InChIKeyCJMJDJXFEMLTNM-UHFFFAOYSA-N
XLogP3.37
TPSA85.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one with MolForge

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Related Compounds

(9R,10R)-9-hydroxy-10-[[(2R)-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 69229213
(9R,10R)-10-[4-(4,5-difluoro-2-hydroxyphenyl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 59755827
(9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 59827850
10-[4-(2-chloro-3-hydroxyphenyl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 67020135
(9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 59755820
9-hydroxy-10-[[4-(1H-indol-3-yl)-4-methylpentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 69230337
9-hydroxy-10-[4-(1,3-thiazol-2-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 69229709
(9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 24959088
(9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride
CID 76966266
(9R,10R)-10-[[(2R)-4-(benzimidazol-1-yl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 69244369
2-(5-fluoro-1H-indol-3-yl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 111425118
1-[3-(5-fluoro-1H-indol-3-yl)propylcarbamoyl]piperidine-4-carboxylic acid
CID 122013428

Frequently Asked Questions

What is the IUPAC name of 10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The IUPAC name of 10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (CID 69231454) is 10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.
What is the SMILES notation for 10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The canonical SMILES for 10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is CC(CCc1c[nH]c2ccc(F)cc12)NC1CCn2c(=O)[nH]c3cccc(c32)C1O.
What is the InChIKey of 10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The InChIKey is CJMJDJXFEMLTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-13(5-6-14-12-25-18-8-7-15(24)11-17(14)18)26-20-9-10-28-21-16(22(20)29)3-2-4-19(21)27-23(28)30/h2-4,7-8,11-13,20,22,25-26,29H,5-6,9-10H2,1H3,(H,27,30).
What are the key properties of 10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one has a molecular weight of 408.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is sourced from PubChem (CID 69231454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).