(4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione

C19H20N3O3+ — CID 7662158

IUPAC(4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CC[NH2+]C[C@@H]2C(=O)N3)cc1
InChIInChI=1S/C19H19N3O3/c1-25-14-5-2-12(3-6-14)13-4-7-16-15(10-13)19(24)22-9-8-20-11-17(22)18(23)21-16/h2-7,10,17,20H,8-9,11H2,1H3,(H,21,23)/p+1/t17-/m1/s1
InChIKeyFGNSNJATWRJWJW-QGZVFWFLSA-O
MW338.39 g/mol
LogP0.70
Rot. Bonds2

About (4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione

(4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione (PubChem CID 7662158) has the molecular formula C19H20N3O3+ and a molecular weight of 338.39 g/mol. Its IUPAC name is (4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione.

Molecular Properties

Compound Name(4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione
PubChem CID7662158
Molecular FormulaC19H20N3O3+
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC Name(4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CC[NH2+]C[C@@H]2C(=O)N3)cc1
InChIInChI=1S/C19H19N3O3/c1-25-14-5-2-12(3-6-14)13-4-7-16-15(10-13)19(24)22-9-8-20-11-17(22)18(23)21-16/h2-7,10,17,20H,8-9,11H2,1H3,(H,21,23)/p+1/t17-/m1/s1
InChIKeyFGNSNJATWRJWJW-QGZVFWFLSA-O
XLogP0.70
TPSA75.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione?
The IUPAC name of (4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione (CID 7662158) is (4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione.
What is the SMILES notation for (4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione?
The canonical SMILES for (4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione is COc1ccc(-c2ccc3c(c2)C(=O)N2CC[NH2+]C[C@@H]2C(=O)N3)cc1.
What is the InChIKey of (4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione?
The InChIKey is FGNSNJATWRJWJW-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H19N3O3/c1-25-14-5-2-12(3-6-14)13-4-7-16-15(10-13)19(24)22-9-8-20-11-17(22)18(23)21-16/h2-7,10,17,20H,8-9,11H2,1H3,(H,21,23)/p+1/t17-/m1/s1.
What are the key properties of (4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione?
(4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione has a molecular weight of 338.39 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione is sourced from PubChem (CID 7662158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).