8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide

C19H17ClN4O3 — CID 3856654

IUPAC8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
SMILESO=C1Nc2cc(Cl)ccc2C(=O)N2CCN(C(=O)Nc3ccccc3)CC12
InChIInChI=1S/C19H17ClN4O3/c20-12-6-7-14-15(10-12)22-17(25)16-11-23(8-9-24(16)18(14)26)19(27)21-13-4-2-1-3-5-13/h1-7,10,16H,8-9,11H2,(H,21,27)(H,22,25)
InChIKeyOVDHETWSDKYPOJ-UHFFFAOYSA-N
MW384.82 g/mol
LogP2.65
Rot. Bonds1

About 8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide

8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide (PubChem CID 3856654) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
PubChem CID3856654
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
SMILESO=C1Nc2cc(Cl)ccc2C(=O)N2CCN(C(=O)Nc3ccccc3)CC12
InChIInChI=1S/C19H17ClN4O3/c20-12-6-7-14-15(10-12)22-17(25)16-11-23(8-9-24(16)18(14)26)19(27)21-13-4-2-1-3-5-13/h1-7,10,16H,8-9,11H2,(H,21,27)(H,22,25)
InChIKeyOVDHETWSDKYPOJ-UHFFFAOYSA-N
XLogP2.65
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-chloro-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3671948
(4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 11911549
8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3313574
5,11-dioxo-N-phenyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 3816654
(4aR)-3-benzoyl-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142420
9-(4-chloro-2-fluorophenyl)-3-(2-methyl-2-phenylpropanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 67498153
(6aS,8S)-8-amino-3-chloro-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 38345850
(6aR,8S)-8-amino-3-chloro-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 163154833
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-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium
CID 7142453
(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
(4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 7142614

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of 8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide (CID 3856654) is 8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for 8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for 8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide is O=C1Nc2cc(Cl)ccc2C(=O)N2CCN(C(=O)Nc3ccccc3)CC12.
What is the InChIKey of 8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide?
The InChIKey is OVDHETWSDKYPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c20-12-6-7-14-15(10-12)22-17(25)16-11-23(8-9-24(16)18(14)26)19(27)21-13-4-2-1-3-5-13/h1-7,10,16H,8-9,11H2,(H,21,27)(H,22,25).
What are the key properties of 8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide?
8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide has a molecular weight of 384.82 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 3856654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).