(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

C21H23F2N3O3 — CID 59755827

IUPAC(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
SMILESCC(CCc1cc(F)c(F)cc1O)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C21H23F2N3O3/c1-11(5-6-12-9-14(22)15(23)10-18(12)27)24-17-7-8-26-19-13(20(17)28)3-2-4-16(19)25-21(26)29/h2-4,9-11,17,20,24,27-28H,5-8H2,1H3,(H,25,29)/t11?,17-,20-/m1/s1
InChIKeyWPLCDLCCHMXPAP-GNPDSTMJSA-N
MW403.43 g/mol
LogP2.73
Rot. Bonds5

About (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

(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 (PubChem CID 59755827) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59755827
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name(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
SMILESCC(CCc1cc(F)c(F)cc1O)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C21H23F2N3O3/c1-11(5-6-12-9-14(22)15(23)10-18(12)27)24-17-7-8-26-19-13(20(17)28)3-2-4-16(19)25-21(26)29/h2-4,9-11,17,20,24,27-28H,5-8H2,1H3,(H,25,29)/t11?,17-,20-/m1/s1
InChIKeyWPLCDLCCHMXPAP-GNPDSTMJSA-N
XLogP2.73
TPSA90.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(CCc1cc(F)c(F)cc1O)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is WPLCDLCCHMXPAP-GNPDSTMJSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-11(5-6-12-9-14(22)15(23)10-18(12)27)24-17-7-8-26-19-13(20(17)28)3-2-4-16(19)25-21(26)29/h2-4,9-11,17,20,24,27-28H,5-8H2,1H3,(H,25,29)/t11?,17-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59755827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).