(9R,10R)-10-[[(2S)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

C21H24FN3O3 — CID 25059443

IUPAC(9R,10R)-10-[[(2S)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESC[C@@H](CCc1cc(F)ccc1O)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C21H24FN3O3/c1-12(5-6-13-11-14(22)7-8-18(13)26)23-17-9-10-25-19-15(20(17)27)3-2-4-16(19)24-21(25)28/h2-4,7-8,11-12,17,20,23,26-27H,5-6,9-10H2,1H3,(H,24,28)/t12-,17+,20+/m0/s1
InChIKeyJBZSFULRRATPLF-LCIZUOBNSA-N
MW385.44 g/mol
LogP2.59
Rot. Bonds5

About (9R,10R)-10-[[(2S)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

(9R,10R)-10-[[(2S)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (PubChem CID 25059443) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is (9R,10R)-10-[[(2S)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.

Molecular Properties

Compound Name(9R,10R)-10-[[(2S)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
PubChem CID25059443
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name(9R,10R)-10-[[(2S)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESC[C@@H](CCc1cc(F)ccc1O)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C21H24FN3O3/c1-12(5-6-13-11-14(22)7-8-18(13)26)23-17-9-10-25-19-15(20(17)27)3-2-4-16(19)24-21(25)28/h2-4,7-8,11-12,17,20,23,26-27H,5-6,9-10H2,1H3,(H,24,28)/t12-,17+,20+/m0/s1
InChIKeyJBZSFULRRATPLF-LCIZUOBNSA-N
XLogP2.59
TPSA90.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (9R,10R)-10-[[(2S)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-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

Zilpaterol
CID 3086576
Zilpaterol Hydrochloride
CID 11507658
(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.0^{4,13}]trideca-4(13),5,7-trien-2-one
CID 25218684
9-Hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.0^{4,13}]trideca-4(13),5,7-trien-2-one
CID 9992825
Zilpaterol (hydrochloride)
CID 25257237
(9S,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 56845533
(5R,6R)-1-Benzyl-5-hydroxy-6-(methylamino)-5,6-dihydro-4H-imidazo[4,5,1-IJ]quinolin-2(1H)-one
CID 12050151
(9S,10S)-9-hydroxy-10-(((1,2,3-13C3)propan-2-yl)amino)-1,3-diazatricyclo(6.4.1.04,13)trideca-4,6,8(13)-trien-2-one hydrochloride
CID 171369712
(9R,10R)-10-[[(2R)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 25059442
(9R,10R)-10-[[(2R)-4-(4,5-difluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 25059444
(9R,10R)-10-[[(2S)-4-(4,5-difluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 25059701
(9R,10R)-10-[4-(3,5-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 59755781

Frequently Asked Questions

What is the IUPAC name of (9R,10R)-10-[[(2S)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The IUPAC name of (9R,10R)-10-[[(2S)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (CID 25059443) is (9R,10R)-10-[[(2S)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.
What is the SMILES notation for (9R,10R)-10-[[(2S)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The canonical SMILES for (9R,10R)-10-[[(2S)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is C[C@@H](CCc1cc(F)ccc1O)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.
What is the InChIKey of (9R,10R)-10-[[(2S)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The InChIKey is JBZSFULRRATPLF-LCIZUOBNSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-12(5-6-13-11-14(22)7-8-18(13)26)23-17-9-10-25-19-15(20(17)27)3-2-4-16(19)24-21(25)28/h2-4,7-8,11-12,17,20,23,26-27H,5-6,9-10H2,1H3,(H,24,28)/t12-,17+,20+/m0/s1.
What are the key properties of (9R,10R)-10-[[(2S)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
(9R,10R)-10-[[(2S)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one has a molecular weight of 385.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-10-[[(2S)-4-(5-fluoro-2-hydroxyphenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is sourced from PubChem (CID 25059443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).