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

C23H27N3O3 — CID 59755832

IUPAC(9R,10R)-10-[4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCC(CCc1ccc2c(c1)CCO2)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C23H27N3O3/c1-14(5-6-15-7-8-20-16(13-15)10-12-29-20)24-19-9-11-26-21-17(22(19)27)3-2-4-18(21)25-23(26)28/h2-4,7-8,13-14,19,22,24,27H,5-6,9-12H2,1H3,(H,25,28)/t14?,19-,22-/m1/s1
InChIKeyGDCWYNQWEYNUOX-HLXLLJQLSA-N
MW393.49 g/mol
LogP2.68
Rot. Bonds5

About (9R,10R)-10-[4-(2,3-dihydro-1-benzofuran-5-yl)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-(2,3-dihydro-1-benzofuran-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (PubChem CID 59755832) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (9R,10R)-10-[4-(2,3-dihydro-1-benzofuran-5-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 Name(9R,10R)-10-[4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
PubChem CID59755832
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(9R,10R)-10-[4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCC(CCc1ccc2c(c1)CCO2)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C23H27N3O3/c1-14(5-6-15-7-8-20-16(13-15)10-12-29-20)24-19-9-11-26-21-17(22(19)27)3-2-4-18(21)25-23(26)28/h2-4,7-8,13-14,19,22,24,27H,5-6,9-12H2,1H3,(H,25,28)/t14?,19-,22-/m1/s1
InChIKeyGDCWYNQWEYNUOX-HLXLLJQLSA-N
XLogP2.68
TPSA79.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (9R,10R)-10-[4-(2,3-dihydro-1-benzofuran-5-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)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 71095893
[1-cyclopropyl-3-(2,3-dihydro-1-benzofuran-5-yl)propyl]hydrazine
CID 105202382
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-phenylbutan-2-yl)urea
CID 86952245
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanol
CID 111113743
1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-3-amine
CID 65446268
1-acetyl-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
CID 110796341
(2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-hydroxypropanamide
CID 99829015
(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-ol
CID 46220656
1-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-5-methylhexan-3-amine
CID 65447030
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazin-1-yl]ethanone
CID 163350132
4-(1-bromoethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine
CID 106838375
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
CID 115220891

Frequently Asked Questions

What is the IUPAC name of (9R,10R)-10-[4-(2,3-dihydro-1-benzofuran-5-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 (9R,10R)-10-[4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (CID 59755832) is (9R,10R)-10-[4-(2,3-dihydro-1-benzofuran-5-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 (9R,10R)-10-[4-(2,3-dihydro-1-benzofuran-5-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 (9R,10R)-10-[4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is CC(CCc1ccc2c(c1)CCO2)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.
What is the InChIKey of (9R,10R)-10-[4-(2,3-dihydro-1-benzofuran-5-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 GDCWYNQWEYNUOX-HLXLLJQLSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-14(5-6-15-7-8-20-16(13-15)10-12-29-20)24-19-9-11-26-21-17(22(19)27)3-2-4-18(21)25-23(26)28/h2-4,7-8,13-14,19,22,24,27H,5-6,9-12H2,1H3,(H,25,28)/t14?,19-,22-/m1/s1.
What are the key properties of (9R,10R)-10-[4-(2,3-dihydro-1-benzofuran-5-yl)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-(2,3-dihydro-1-benzofuran-5-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 393.49 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-10-[4-(2,3-dihydro-1-benzofuran-5-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 59755832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).