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

C24H20ClN3O4S — CID 11884211

IUPAC(4aR)-9-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonyl)-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)c3cccs3)C[C@@H]1C(=O)N2
InChIInChI=1S/C24H20ClN3O4S/c1-32-20-7-5-15(25)12-16(20)14-4-6-18-17(11-14)23(30)28-9-8-27(13-19(28)22(29)26-18)24(31)21-3-2-10-33-21/h2-7,10-12,19H,8-9,13H2,1H3,(H,26,29)/t19-/m1/s1
InChIKeyRMEHVVTWFVAVSN-LJQANCHMSA-N
MW481.96 g/mol
LogP4.00
Rot. Bonds3

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

(4aR)-9-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 11884211) has the molecular formula C24H20ClN3O4S and a molecular weight of 481.96 g/mol. Its IUPAC name is (4aR)-9-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonyl)-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-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID11884211
Molecular FormulaC24H20ClN3O4S
Molecular Weight481.96 g/mol
Exact Mass481.09
IUPAC Name(4aR)-9-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonyl)-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)c3cccs3)C[C@@H]1C(=O)N2
InChIInChI=1S/C24H20ClN3O4S/c1-32-20-7-5-15(25)12-16(20)14-4-6-18-17(11-14)23(30)28-9-8-27(13-19(28)22(29)26-18)24(31)21-3-2-10-33-21/h2-7,10-12,19H,8-9,13H2,1H3,(H,26,29)/t19-/m1/s1
InChIKeyRMEHVVTWFVAVSN-LJQANCHMSA-N
XLogP4.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4aR)-9-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonyl)-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-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 11884211) is (4aR)-9-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonyl)-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-(thiophene-2-carbonyl)-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-(thiophene-2-carbonyl)-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)c3cccs3)C[C@@H]1C(=O)N2.
What is the InChIKey of (4aR)-9-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is RMEHVVTWFVAVSN-LJQANCHMSA-N. The full InChI is InChI=1S/C24H20ClN3O4S/c1-32-20-7-5-15(25)12-16(20)14-4-6-18-17(11-14)23(30)28-9-8-27(13-19(28)22(29)26-18)24(31)21-3-2-10-33-21/h2-7,10-12,19H,8-9,13H2,1H3,(H,26,29)/t19-/m1/s1.
What are the key properties of (4aR)-9-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aR)-9-(5-chloro-2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 481.96 g/mol, XLogP of 4.00, 3 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-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 11884211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).