(4aR)-3-acetyl-9-(5-chloro-2-methoxyphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C21H20ClN3O4 — CID 7142629

IUPAC(4aR)-3-acetyl-9-(5-chloro-2-methoxyphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(C)=O)C[C@@H]1C(=O)N2
InChIInChI=1S/C21H20ClN3O4/c1-12(26)24-7-8-25-18(11-24)20(27)23-17-5-3-13(9-16(17)21(25)28)15-10-14(22)4-6-19(15)29-2/h3-6,9-10,18H,7-8,11H2,1-2H3,(H,23,27)/t18-/m1/s1
InChIKeyDLABBBJSWBPJPV-GOSISDBHSA-N
MW413.86 g/mol
LogP2.64
Rot. Bonds2

About (4aR)-3-acetyl-9-(5-chloro-2-methoxyphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

(4aR)-3-acetyl-9-(5-chloro-2-methoxyphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 7142629) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is (4aR)-3-acetyl-9-(5-chloro-2-methoxyphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name(4aR)-3-acetyl-9-(5-chloro-2-methoxyphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID7142629
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name(4aR)-3-acetyl-9-(5-chloro-2-methoxyphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(C)=O)C[C@@H]1C(=O)N2
InChIInChI=1S/C21H20ClN3O4/c1-12(26)24-7-8-25-18(11-24)20(27)23-17-5-3-13(9-16(17)21(25)28)15-10-14(22)4-6-19(15)29-2/h3-6,9-10,18H,7-8,11H2,1-2H3,(H,23,27)/t18-/m1/s1
InChIKeyDLABBBJSWBPJPV-GOSISDBHSA-N
XLogP2.64
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR)-3-acetyl-9-(5-chloro-2-methoxyphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of (4aR)-3-acetyl-9-(5-chloro-2-methoxyphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 7142629) is (4aR)-3-acetyl-9-(5-chloro-2-methoxyphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for (4aR)-3-acetyl-9-(5-chloro-2-methoxyphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for (4aR)-3-acetyl-9-(5-chloro-2-methoxyphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(C)=O)C[C@@H]1C(=O)N2.
What is the InChIKey of (4aR)-3-acetyl-9-(5-chloro-2-methoxyphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is DLABBBJSWBPJPV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-12(26)24-7-8-25-18(11-24)20(27)23-17-5-3-13(9-16(17)21(25)28)15-10-14(22)4-6-19(15)29-2/h3-6,9-10,18H,7-8,11H2,1-2H3,(H,23,27)/t18-/m1/s1.
What are the key properties of (4aR)-3-acetyl-9-(5-chloro-2-methoxyphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aR)-3-acetyl-9-(5-chloro-2-methoxyphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 413.86 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-3-acetyl-9-(5-chloro-2-methoxyphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 7142629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).