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

C22H22ClN3O4S — CID 11884319

IUPAC(4aR)-9-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylacetyl)-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(=O)CSC)C[C@@H]1C(=O)N2
InChIInChI=1S/C22H22ClN3O4S/c1-30-19-6-4-14(23)10-15(19)13-3-5-17-16(9-13)22(29)26-8-7-25(20(27)12-31-2)11-18(26)21(28)24-17/h3-6,9-10,18H,7-8,11-12H2,1-2H3,(H,24,28)/t18-/m1/s1
InChIKeyMKQYLHYLVVHKRW-GOSISDBHSA-N
MW459.96 g/mol
LogP2.98
Rot. Bonds4

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

(4aR)-9-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 11884319) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is (4aR)-9-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name(4aR)-9-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID11884319
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Name(4aR)-9-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylacetyl)-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(=O)CSC)C[C@@H]1C(=O)N2
InChIInChI=1S/C22H22ClN3O4S/c1-30-19-6-4-14(23)10-15(19)13-3-5-17-16(9-13)22(29)26-8-7-25(20(27)12-31-2)11-18(26)21(28)24-17/h3-6,9-10,18H,7-8,11-12H2,1-2H3,(H,24,28)/t18-/m1/s1
InChIKeyMKQYLHYLVVHKRW-GOSISDBHSA-N
XLogP2.98
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR)-9-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of (4aR)-9-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 11884319) is (4aR)-9-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for (4aR)-9-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for (4aR)-9-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylacetyl)-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(=O)CSC)C[C@@H]1C(=O)N2.
What is the InChIKey of (4aR)-9-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is MKQYLHYLVVHKRW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-30-19-6-4-14(23)10-15(19)13-3-5-17-16(9-13)22(29)26-8-7-25(20(27)12-31-2)11-18(26)21(28)24-17/h3-6,9-10,18H,7-8,11-12H2,1-2H3,(H,24,28)/t18-/m1/s1.
What are the key properties of (4aR)-9-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aR)-9-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 459.96 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-9-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 11884319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).