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

C19H22ClN3O3 — CID 7142397

IUPAC(4aR)-8-chloro-3-(cyclohexanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2cc(Cl)ccc2C(=O)N2CCN(C(=O)C3CCCCC3)C[C@H]12
InChIInChI=1S/C19H22ClN3O3/c20-13-6-7-14-15(10-13)21-17(24)16-11-22(8-9-23(16)19(14)26)18(25)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,11H2,(H,21,24)/t16-/m1/s1
InChIKeyHCCIEPXHCWXYJK-MRXNPFEDSA-N
MW375.86 g/mol
LogP2.53
Rot. Bonds1

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

(4aR)-8-chloro-3-(cyclohexanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 7142397) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is (4aR)-8-chloro-3-(cyclohexanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name(4aR)-8-chloro-3-(cyclohexanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID7142397
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name(4aR)-8-chloro-3-(cyclohexanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2cc(Cl)ccc2C(=O)N2CCN(C(=O)C3CCCCC3)C[C@H]12
InChIInChI=1S/C19H22ClN3O3/c20-13-6-7-14-15(10-13)21-17(24)16-11-22(8-9-23(16)19(14)26)18(25)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,11H2,(H,21,24)/t16-/m1/s1
InChIKeyHCCIEPXHCWXYJK-MRXNPFEDSA-N
XLogP2.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.53
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-(cyclohexanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of (4aR)-8-chloro-3-(cyclohexanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 7142397) is (4aR)-8-chloro-3-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for (4aR)-8-chloro-3-(cyclohexanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1Nc2cc(Cl)ccc2C(=O)N2CCN(C(=O)C3CCCCC3)C[C@H]12.
What is the InChIKey of (4aR)-8-chloro-3-(cyclohexanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is HCCIEPXHCWXYJK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c20-13-6-7-14-15(10-13)21-17(24)16-11-22(8-9-23(16)19(14)26)18(25)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,11H2,(H,21,24)/t16-/m1/s1.
What are the key properties of (4aR)-8-chloro-3-(cyclohexanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aR)-8-chloro-3-(cyclohexanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 375.86 g/mol, XLogP of 2.53, 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-(cyclohexanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 7142397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).