(4aR)-8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C18H22ClN3O3 — CID 7142366

IUPAC(4aR)-8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCC(C)(C)CC(=O)N1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2C1
InChIInChI=1S/C18H22ClN3O3/c1-18(2,3)9-15(23)21-6-7-22-14(10-21)16(24)20-13-8-11(19)4-5-12(13)17(22)25/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,20,24)/t14-/m1/s1
InChIKeyWSJQEGUTUGYORC-CQSZACIVSA-N
MW363.85 g/mol
LogP2.38
Rot. Bonds1

About (4aR)-8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

(4aR)-8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 7142366) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is (4aR)-8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name(4aR)-8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID7142366
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name(4aR)-8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCC(C)(C)CC(=O)N1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2C1
InChIInChI=1S/C18H22ClN3O3/c1-18(2,3)9-15(23)21-6-7-22-14(10-21)16(24)20-13-8-11(19)4-5-12(13)17(22)25/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,20,24)/t14-/m1/s1
InChIKeyWSJQEGUTUGYORC-CQSZACIVSA-N
XLogP2.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR)-8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of (4aR)-8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 7142366) is (4aR)-8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for (4aR)-8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for (4aR)-8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is CC(C)(C)CC(=O)N1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2C1.
What is the InChIKey of (4aR)-8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is WSJQEGUTUGYORC-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-18(2,3)9-15(23)21-6-7-22-14(10-21)16(24)20-13-8-11(19)4-5-12(13)17(22)25/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,20,24)/t14-/m1/s1.
What are the key properties of (4aR)-8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aR)-8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 363.85 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 7142366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).