(8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C22H21N3O3 — CID 7000996

IUPAC(8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1C[C@@H](O)c1ccccc1
InChIInChI=1S/C22H21N3O3/c26-20(14-6-2-1-3-7-14)12-24-13-21(27)25-11-18-16(10-19(25)22(24)28)15-8-4-5-9-17(15)23-18/h1-9,19-20,23,26H,10-13H2/t19-,20+/m0/s1
InChIKeyOULTVDXVOBAJKG-VQTJNVASSA-N
MW375.43 g/mol
LogP2.00
Rot. Bonds3

About (8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 7000996) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID7000996
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1C[C@@H](O)c1ccccc1
InChIInChI=1S/C22H21N3O3/c26-20(14-6-2-1-3-7-14)12-24-13-21(27)25-11-18-16(10-19(25)22(24)28)15-8-4-5-9-17(15)23-18/h1-9,19-20,23,26H,10-13H2/t19-,20+/m0/s1
InChIKeyOULTVDXVOBAJKG-VQTJNVASSA-N
XLogP2.00
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

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Related Compounds

(8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6953778
(8S)-6-butyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7003475
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-(oxolan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3788494
(8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639484
(8S)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7003509
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
10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
CID 22500646
(15R)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 904562
1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol
CID 3038961
(5S,8S)-5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 24757359
4-[(E)-[(8R)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]iminomethyl]-N-hydroxybenzeneamine oxide
CID 172975492

Frequently Asked Questions

What is the IUPAC name of (8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 7000996) is (8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1C[C@@H](O)c1ccccc1.
What is the InChIKey of (8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is OULTVDXVOBAJKG-VQTJNVASSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-20(14-6-2-1-3-7-14)12-24-13-21(27)25-11-18-16(10-19(25)22(24)28)15-8-4-5-9-17(15)23-18/h1-9,19-20,23,26H,10-13H2/t19-,20+/m0/s1.
What are the key properties of (8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 375.43 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 7000996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).