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

C21H24ClN3O3 — CID 67020135

IUPAC10-[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
SMILESCC(CCc1cccc(O)c1Cl)NC1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIInChI=1S/C21H24ClN3O3/c1-12(8-9-13-4-2-7-17(26)18(13)22)23-16-10-11-25-19-14(20(16)27)5-3-6-15(19)24-21(25)28/h2-7,12,16,20,23,26-27H,8-11H2,1H3,(H,24,28)
InChIKeyPIUWPTJNHYFCOT-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.11
Rot. Bonds5

About 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

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 (PubChem CID 67020135) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID67020135
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name10-[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
SMILESCC(CCc1cccc(O)c1Cl)NC1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIInChI=1S/C21H24ClN3O3/c1-12(8-9-13-4-2-7-17(26)18(13)22)23-16-10-11-25-19-14(20(16)27)5-3-6-15(19)24-21(25)28/h2-7,12,16,20,23,26-27H,8-11H2,1H3,(H,24,28)
InChIKeyPIUWPTJNHYFCOT-UHFFFAOYSA-N
XLogP3.11
TPSA90.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 67020121
9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 69310000
9-hydroxy-10-[4-(1,3-thiazol-5-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 69228812
(9R,10R)-9-hydroxy-10-[[(2R)-4-(1,3-thiazol-5-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 24959083
(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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCc1cccc(O)c1Cl)NC1CCn2c(=O)[nH]c3cccc(c32)C1O.
What is the InChIKey of 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?
The InChIKey is PIUWPTJNHYFCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-12(8-9-13-4-2-7-17(26)18(13)22)23-16-10-11-25-19-14(20(16)27)5-3-6-15(19)24-21(25)28/h2-7,12,16,20,23,26-27H,8-11H2,1H3,(H,24,28).
What are the key properties of 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?
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 has a molecular weight of 401.89 g/mol, XLogP of 3.11, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67020135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).