2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid

C20H19N3O7 — CID 11911615

IUPAC2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1CCN2C(=O)c3cc(-c4ccco4)ccc3NC(=O)[C@@H]2C1
InChIInChI=1S/C20H19N3O7/c24-17(10-29-11-18(25)26)22-5-6-23-15(9-22)19(27)21-14-4-3-12(8-13(14)20(23)28)16-2-1-7-30-16/h1-4,7-8,15H,5-6,9-11H2,(H,21,27)(H,25,26)/t15-/m0/s1
InChIKeyKPDKASWOKZMSHT-HNNXBMFYSA-N
MW413.39 g/mol
LogP0.65
Rot. Bonds5

About 2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid

2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid (PubChem CID 11911615) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is 2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
PubChem CID11911615
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1CCN2C(=O)c3cc(-c4ccco4)ccc3NC(=O)[C@@H]2C1
InChIInChI=1S/C20H19N3O7/c24-17(10-29-11-18(25)26)22-5-6-23-15(9-22)19(27)21-14-4-3-12(8-13(14)20(23)28)16-2-1-7-30-16/h1-4,7-8,15H,5-6,9-11H2,(H,21,27)(H,25,26)/t15-/m0/s1
InChIKeyKPDKASWOKZMSHT-HNNXBMFYSA-N
XLogP0.65
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid with MolForge

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Related Compounds

2-[2-[(4aR)-9-(3,5-dimethoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 11880109
(4aS)-3-(furan-2-carbonyl)-9-(furan-2-yl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884280
2-[(4aR)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide
CID 25391052
2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 7135480
2-[2-[(4aS)-9-(5-chloro-2-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 26763576
(4aS)-9-(furan-2-yl)-3-[4-(trifluoromethyl)benzoyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11911610
4-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-4-oxobutanoic acid
CID 11884523
2-[2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetate
CID 7135459
(4aR)-9-(4-methylsulfanylphenyl)-3-(2-phenoxyacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11911582
(4aR)-3-(2-methoxyacetyl)-9-(4-methylsulfanylphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142400
5-[9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-5-oxopentanoic acid
CID 3770151
2-[1-[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 11884527

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid (CID 11911615) is 2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)N1CCN2C(=O)c3cc(-c4ccco4)ccc3NC(=O)[C@@H]2C1.
What is the InChIKey of 2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid?
The InChIKey is KPDKASWOKZMSHT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19N3O7/c24-17(10-29-11-18(25)26)22-5-6-23-15(9-22)19(27)21-14-4-3-12(8-13(14)20(23)28)16-2-1-7-30-16/h1-4,7-8,15H,5-6,9-11H2,(H,21,27)(H,25,26)/t15-/m0/s1.
What are the key properties of 2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid?
2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid has a molecular weight of 413.39 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 11911615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).