3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide

C25H22N4O4S — CID 163148699

IUPAC3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc([NH+]([O-])O)c3)N2C(=O)CN1Cc1cccs1
InChIInChI=1S/C25H22N4O4S/c30-22-14-27(13-17-7-4-10-34-17)25(31)21-12-19-18-8-1-2-9-20(18)26-23(19)24(28(21)22)15-5-3-6-16(11-15)29(32)33/h1-11,21,24,26,29,32H,12-14H2/t21-,24?/m0/s1
InChIKeyMNTAKIMSFGGPBJ-XEGCMXMBSA-N
MW474.54 g/mol
LogP2.52
Rot. Bonds4

About 3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide

3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163148699) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide
PubChem CID163148699
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc([NH+]([O-])O)c3)N2C(=O)CN1Cc1cccs1
InChIInChI=1S/C25H22N4O4S/c30-22-14-27(13-17-7-4-10-34-17)25(31)21-12-19-18-8-1-2-9-20(18)26-23(19)24(28(21)22)15-5-3-6-16(11-15)29(32)33/h1-11,21,24,26,29,32H,12-14H2/t21-,24?/m0/s1
InChIKeyMNTAKIMSFGGPBJ-XEGCMXMBSA-N
XLogP2.52
TPSA104.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[(8S)-6-(2-hydroxyethyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide
CID 163151601
N-hydroxy-3-[6-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide
CID 163181954
N-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide
CID 163161062
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;thiophen-2-ylmethanamine
CID 158521256
4-[(8S)-4,7-dioxo-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide
CID 163131290
2-[3-[hydroxy(oxido)amino]phenyl]-6-(2-morpholin-4-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 163169543
(8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44667790
(8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-morpholin-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 163127920
6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3708545
6-(2-hydroxy-2-phenylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3367577
2-(3-nitrophenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3772562
(2S,8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 1427892

Frequently Asked Questions

What is the IUPAC name of 3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide (CID 163148699) is 3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide is O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc([NH+]([O-])O)c3)N2C(=O)CN1Cc1cccs1.
What is the InChIKey of 3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is MNTAKIMSFGGPBJ-XEGCMXMBSA-N. The full InChI is InChI=1S/C25H22N4O4S/c30-22-14-27(13-17-7-4-10-34-17)25(31)21-12-19-18-8-1-2-9-20(18)26-23(19)24(28(21)22)15-5-3-6-16(11-15)29(32)33/h1-11,21,24,26,29,32H,12-14H2/t21-,24?/m0/s1.
What are the key properties of 3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide?
3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 474.54 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163148699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).