(4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C20H18BrN3O4 — CID 7142518

IUPAC(4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(Br)cc2C(=O)N2CCN(C(=O)[C@@H](O)c3ccccc3)C[C@H]12
InChIInChI=1S/C20H18BrN3O4/c21-13-6-7-15-14(10-13)19(27)24-9-8-23(11-16(24)18(26)22-15)20(28)17(25)12-4-2-1-3-5-12/h1-7,10,16-17,25H,8-9,11H2,(H,22,26)/t16-,17+/m1/s1
InChIKeyKAZYEBAMSAEPTO-SJORKVTESA-N
MW444.29 g/mol
LogP1.79
Rot. Bonds2

About (4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

(4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 7142518) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is (4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name(4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID7142518
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC Name(4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(Br)cc2C(=O)N2CCN(C(=O)[C@@H](O)c3ccccc3)C[C@H]12
InChIInChI=1S/C20H18BrN3O4/c21-13-6-7-15-14(10-13)19(27)24-9-8-23(11-16(24)18(26)22-15)20(28)17(25)12-4-2-1-3-5-12/h1-7,10,16-17,25H,8-9,11H2,(H,22,26)/t16-,17+/m1/s1
InChIKeyKAZYEBAMSAEPTO-SJORKVTESA-N
XLogP1.79
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxy-2-phenylacetyl)-9-thiophen-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3765286
(4aS)-9-bromo-3-[(2S)-2-(methylamino)propanoyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7135511
(4aS)-3-[(2S)-2-hydroxypropanoyl]-9-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7662311
9-bromo-3-[5-(trifluoromethyl)furan-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133840
(4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 11911549
9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133644
(4aR)-3-benzoyl-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142420
(6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 7333265
9-bromo-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133763
(4aS)-5,11-dioxo-9-phenyl-N-propyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 7662170
(4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 101493997
9-methyl-3-(2-phenoxyacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133827

Frequently Asked Questions

What is the IUPAC name of (4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of (4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 7142518) is (4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for (4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for (4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1Nc2ccc(Br)cc2C(=O)N2CCN(C(=O)[C@@H](O)c3ccccc3)C[C@H]12.
What is the InChIKey of (4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is KAZYEBAMSAEPTO-SJORKVTESA-N. The full InChI is InChI=1S/C20H18BrN3O4/c21-13-6-7-15-14(10-13)19(27)24-9-8-23(11-16(24)18(26)22-15)20(28)17(25)12-4-2-1-3-5-12/h1-7,10,16-17,25H,8-9,11H2,(H,22,26)/t16-,17+/m1/s1.
What are the key properties of (4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 444.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-9-bromo-3-[(2S)-2-hydroxy-2-phenylacetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 7142518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).