(4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C23H21N3O5 — CID 11884183

IUPAC(4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)C3CC3)C[C@H]12
InChIInChI=1S/C23H21N3O5/c27-21-18-11-25(22(28)13-1-2-13)7-8-26(18)23(29)16-9-14(3-5-17(16)24-21)15-4-6-19-20(10-15)31-12-30-19/h3-6,9-10,13,18H,1-2,7-8,11-12H2,(H,24,27)/t18-/m1/s1
InChIKeyHILATZGRHLOWHX-GOSISDBHSA-N
MW419.44 g/mol
LogP2.10
Rot. Bonds2

About (4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

(4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 11884183) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is (4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name(4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID11884183
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name(4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)C3CC3)C[C@H]12
InChIInChI=1S/C23H21N3O5/c27-21-18-11-25(22(28)13-1-2-13)7-8-26(18)23(29)16-9-14(3-5-17(16)24-21)15-4-6-19-20(10-15)31-12-30-19/h3-6,9-10,13,18H,1-2,7-8,11-12H2,(H,24,27)/t18-/m1/s1
InChIKeyHILATZGRHLOWHX-GOSISDBHSA-N
XLogP2.10
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 4998319
(4aR)-9-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)benzoyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7051631
(4aR)-3-(cyclopropanecarbonyl)-9-(2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884187
3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3859001
9-(4-methylsulfanylphenyl)-3-(piperidine-4-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 73138533
8-chloro-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3671948
N-[2-(1,3-benzodioxol-5-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide
CID 5019962
(4aS)-3-[(2S)-2-hydroxypropanoyl]-9-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7662311
N-[2-(1,3-benzodioxol-5-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 73148084
[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]azanium
CID 11884293
(4aS)-5,11-dioxo-9-phenyl-N-propyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 7662170
(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

Frequently Asked Questions

What is the IUPAC name of (4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of (4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 11884183) is (4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for (4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for (4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)C3CC3)C[C@H]12.
What is the InChIKey of (4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is HILATZGRHLOWHX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21N3O5/c27-21-18-11-25(22(28)13-1-2-13)7-8-26(18)23(29)16-9-14(3-5-17(16)24-21)15-4-6-19-20(10-15)31-12-30-19/h3-6,9-10,13,18H,1-2,7-8,11-12H2,(H,24,27)/t18-/m1/s1.
What are the key properties of (4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 419.44 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 11884183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).