1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one

C21H16BrN2O2+ — CID 57393871

IUPAC1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one
SMILESCC(=O)C[C@]1(O)c2ccc(Br)cc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIInChI=1S/C21H15BrN2O2/c1-12(25)11-21(26)16-7-6-13(22)10-18(16)24-9-8-15-14-4-2-3-5-17(14)23-19(15)20(21)24/h2-10,26H,11H2,1H3/p+1/t21-/m0/s1
InChIKeyRYRZLWBLGTWUGK-NRFANRHFSA-O
MW408.28 g/mol
LogP3.89
Rot. Bonds2

About 1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one

1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one (PubChem CID 57393871) has the molecular formula C21H16BrN2O2+ and a molecular weight of 408.28 g/mol. Its IUPAC name is 1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one.

Molecular Properties

Compound Name1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one
PubChem CID57393871
Molecular FormulaC21H16BrN2O2+
Molecular Weight408.28 g/mol
Exact Mass407.04
IUPAC Name1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one
SMILESCC(=O)C[C@]1(O)c2ccc(Br)cc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIInChI=1S/C21H15BrN2O2/c1-12(25)11-21(26)16-7-6-13(22)10-18(16)24-9-8-15-14-4-2-3-5-17(14)23-19(15)20(21)24/h2-10,26H,11H2,1H3/p+1/t21-/m0/s1
InChIKeyRYRZLWBLGTWUGK-NRFANRHFSA-O
XLogP3.89
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one with MolForge

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Related Compounds

16-bromo-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one bromide
CID 24770253
(3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
CID 752249
1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium
CID 11199472
17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 88867954
methyl 10-bromo-5,12-dihydroindolo[3,2-c]carbazole-6-carboxylate
CID 102593234
9H-carbazole;3,6-dibromo-9H-carbazole
CID 159453130
2-(1-methyl-9H-carbazol-2-yl)acetic acid
CID 54249777
16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,14(19),15,17-octaene-20-carboxylic acid
CID 163172080
5-(9H-carbazol-1-yl)pentane-2,3-dione
CID 142696076
(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)-phenylmethanone iodide
CID 127040471
1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one
CID 82667214
5-(4-bromophenyl)-11H-indolo[3,2-c]isoquinoline
CID 101486334

Frequently Asked Questions

What is the IUPAC name of 1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one?
The IUPAC name of 1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one (CID 57393871) is 1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one.
What is the SMILES notation for 1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one?
The canonical SMILES for 1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one is CC(=O)C[C@]1(O)c2ccc(Br)cc2-[n+]2ccc3c([nH]c4ccccc43)c21.
What is the InChIKey of 1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one?
The InChIKey is RYRZLWBLGTWUGK-NRFANRHFSA-O. The full InChI is InChI=1S/C21H15BrN2O2/c1-12(25)11-21(26)16-7-6-13(22)10-18(16)24-9-8-15-14-4-2-3-5-17(14)23-19(15)20(21)24/h2-10,26H,11H2,1H3/p+1/t21-/m0/s1.
What are the key properties of 1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one?
1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one has a molecular weight of 408.28 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(20S)-16-bromo-20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-yl]propan-2-one is sourced from PubChem (CID 57393871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).