(19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

C26H25BrN2O5 — CID 143450140

IUPAC(19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILESCCC(Br)C(=O)C[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CO
InChIInChI=1S/C26H25BrN2O5/c1-3-19(27)22(31)10-26(4-2)18-9-21-23-15(11-29(21)24(32)17(18)13-34-25(26)33)16(12-30)14-7-5-6-8-20(14)28-23/h5-9,19,30H,3-4,10-13H2,1-2H3/t19?,26-/m0/s1
InChIKeyIMOHHMRJWICGLA-SYCQMTRVSA-N
MW525.40 g/mol
LogP3.75
Rot. Bonds6

About (19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

(19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (PubChem CID 143450140) has the molecular formula C26H25BrN2O5 and a molecular weight of 525.40 g/mol. Its IUPAC name is (19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
PubChem CID143450140
Molecular FormulaC26H25BrN2O5
Molecular Weight525.40 g/mol
Exact Mass524.09
IUPAC Name(19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILESCCC(Br)C(=O)C[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CO
InChIInChI=1S/C26H25BrN2O5/c1-3-19(27)22(31)10-26(4-2)18-9-21-23-15(11-29(21)24(32)17(18)13-34-25(26)33)16(12-30)14-7-5-6-8-20(14)28-23/h5-9,19,30H,3-4,10-13H2,1-2H3/t19?,26-/m0/s1
InChIKeyIMOHHMRJWICGLA-SYCQMTRVSA-N
XLogP3.75
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione with MolForge

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Related Compounds

[(19S)-19-ethyl-10-(hydroxymethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 5-bromopentanoate
CID 58869994
(19S)-10-benzyl-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 13192383
(19S)-19-ethyl-19-hydroxy-10-(5-hydroxypentyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 53378522
(19S)-19-ethyl-19-hydroxy-10-(1,1,2,2-tetradeuterio-2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 66575688
[(19R)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate
CID 167261096
(19S)-10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 170067970
(19S)-19-ethyl-19-hydroxy-10-[2-(methylamino)ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 155444695
(19S)-10-[(benzylamino)methyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 118708165
(19S)-19-ethyl-19-hydroxy-10-(3-methoxypropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 171408325
(19S)-19-ethyl-19-hydroxy-10-propanoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15406058
(19S)-19-ethyl-19-hydroxy-10-[2-[3-hydroxypropyl(dimethyl)silyl]ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 25260613
N-[(1S)-1-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]acetamide
CID 172508634

Frequently Asked Questions

What is the IUPAC name of (19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The IUPAC name of (19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (CID 143450140) is (19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The canonical SMILES for (19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is CCC(Br)C(=O)C[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CO.
What is the InChIKey of (19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The InChIKey is IMOHHMRJWICGLA-SYCQMTRVSA-N. The full InChI is InChI=1S/C26H25BrN2O5/c1-3-19(27)22(31)10-26(4-2)18-9-21-23-15(11-29(21)24(32)17(18)13-34-25(26)33)16(12-30)14-7-5-6-8-20(14)28-23/h5-9,19,30H,3-4,10-13H2,1-2H3/t19?,26-/m0/s1.
What are the key properties of (19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
(19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione has a molecular weight of 525.40 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 143450140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).