6-chloro-3,7-diethyl-4-(oxolan-3-yl)-3,8-dihydro-1H-pyrazino[2,3-b]azepin-2-one

C16H22ClN3O2 — CID 123386975

IUPAC6-chloro-3,7-diethyl-4-(oxolan-3-yl)-3,8-dihydro-1H-pyrazino[2,3-b]azepin-2-one
SMILESCCC1=C(Cl)N=C2C(=CC1)NC(=O)C(CC)N2C1CCOC1
InChIInChI=1S/C16H22ClN3O2/c1-3-10-5-6-12-15(19-14(10)17)20(11-7-8-22-9-11)13(4-2)16(21)18-12/h6,11,13H,3-5,7-9H2,1-2H3,(H,18,21)
InChIKeySJKCJKZBQLKMIS-UHFFFAOYSA-N
MW323.82 g/mol
LogP2.53
Rot. Bonds3

About 6-chloro-3,7-diethyl-4-(oxolan-3-yl)-3,8-dihydro-1H-pyrazino[2,3-b]azepin-2-one

6-chloro-3,7-diethyl-4-(oxolan-3-yl)-3,8-dihydro-1H-pyrazino[2,3-b]azepin-2-one (PubChem CID 123386975) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 6-chloro-3,7-diethyl-4-(oxolan-3-yl)-3,8-dihydro-1H-pyrazino[2,3-b]azepin-2-one.

Molecular Properties

Compound Name6-chloro-3,7-diethyl-4-(oxolan-3-yl)-3,8-dihydro-1H-pyrazino[2,3-b]azepin-2-one
PubChem CID123386975
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name6-chloro-3,7-diethyl-4-(oxolan-3-yl)-3,8-dihydro-1H-pyrazino[2,3-b]azepin-2-one
SMILESCCC1=C(Cl)N=C2C(=CC1)NC(=O)C(CC)N2C1CCOC1
InChIInChI=1S/C16H22ClN3O2/c1-3-10-5-6-12-15(19-14(10)17)20(11-7-8-22-9-11)13(4-2)16(21)18-12/h6,11,13H,3-5,7-9H2,1-2H3,(H,18,21)
InChIKeySJKCJKZBQLKMIS-UHFFFAOYSA-N
XLogP2.53
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,7-diethyl-4-(oxolan-3-yl)-3,8-dihydro-1H-pyrazino[2,3-b]azepin-2-one?
The IUPAC name of 6-chloro-3,7-diethyl-4-(oxolan-3-yl)-3,8-dihydro-1H-pyrazino[2,3-b]azepin-2-one (CID 123386975) is 6-chloro-3,7-diethyl-4-(oxolan-3-yl)-3,8-dihydro-1H-pyrazino[2,3-b]azepin-2-one.
What is the SMILES notation for 6-chloro-3,7-diethyl-4-(oxolan-3-yl)-3,8-dihydro-1H-pyrazino[2,3-b]azepin-2-one?
The canonical SMILES for 6-chloro-3,7-diethyl-4-(oxolan-3-yl)-3,8-dihydro-1H-pyrazino[2,3-b]azepin-2-one is CCC1=C(Cl)N=C2C(=CC1)NC(=O)C(CC)N2C1CCOC1.
What is the InChIKey of 6-chloro-3,7-diethyl-4-(oxolan-3-yl)-3,8-dihydro-1H-pyrazino[2,3-b]azepin-2-one?
The InChIKey is SJKCJKZBQLKMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-3-10-5-6-12-15(19-14(10)17)20(11-7-8-22-9-11)13(4-2)16(21)18-12/h6,11,13H,3-5,7-9H2,1-2H3,(H,18,21).
What are the key properties of 6-chloro-3,7-diethyl-4-(oxolan-3-yl)-3,8-dihydro-1H-pyrazino[2,3-b]azepin-2-one?
6-chloro-3,7-diethyl-4-(oxolan-3-yl)-3,8-dihydro-1H-pyrazino[2,3-b]azepin-2-one has a molecular weight of 323.82 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,7-diethyl-4-(oxolan-3-yl)-3,8-dihydro-1H-pyrazino[2,3-b]azepin-2-one is sourced from PubChem (CID 123386975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).