(4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione

C23H26N2O4 — CID 10992892

IUPAC(4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione
SMILESCOc1ccc2c(c1OC)[C@H]1CN(C)C(=O)[C@H](Cc3ccccc3)N1C(=O)CC2
InChIInChI=1S/C23H26N2O4/c1-24-14-18-21-16(9-11-19(28-2)22(21)29-3)10-12-20(26)25(18)17(23(24)27)13-15-7-5-4-6-8-15/h4-9,11,17-18H,10,12-14H2,1-3H3/t17-,18+/m0/s1
InChIKeyAOBANZKGTYUALB-ZWKOTPCHSA-N
MW394.47 g/mol
LogP2.60
Rot. Bonds4

About (4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione

(4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione (PubChem CID 10992892) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione.

Molecular Properties

Compound Name(4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione
PubChem CID10992892
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione
SMILESCOc1ccc2c(c1OC)[C@H]1CN(C)C(=O)[C@H](Cc3ccccc3)N1C(=O)CC2
InChIInChI=1S/C23H26N2O4/c1-24-14-18-21-16(9-11-19(28-2)22(21)29-3)10-12-20(26)25(18)17(23(24)27)13-15-7-5-4-6-8-15/h4-9,11,17-18H,10,12-14H2,1-3H3/t17-,18+/m0/s1
InChIKeyAOBANZKGTYUALB-ZWKOTPCHSA-N
XLogP2.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione?
The IUPAC name of (4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione (CID 10992892) is (4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione.
What is the SMILES notation for (4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione?
The canonical SMILES for (4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione is COc1ccc2c(c1OC)[C@H]1CN(C)C(=O)[C@H](Cc3ccccc3)N1C(=O)CC2.
What is the InChIKey of (4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione?
The InChIKey is AOBANZKGTYUALB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-24-14-18-21-16(9-11-19(28-2)22(21)29-3)10-12-20(26)25(18)17(23(24)27)13-15-7-5-4-6-8-15/h4-9,11,17-18H,10,12-14H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of (4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione?
(4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione has a molecular weight of 394.47 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12bS)-4-benzyl-11,12-dimethoxy-2-methyl-4,7,8,12b-tetrahydro-1H-pyrazino[2,1-a][2]benzazepine-3,6-dione is sourced from PubChem (CID 10992892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).