6-[2-(4-chlorophenyl)-2-[(4R)-4-methyl-4,5-dihydroazepin-1-yl]ethyl]-3-ethyl-1H-quinoxalin-2-one

C25H26ClN3O — CID 143057195

IUPAC6-[2-(4-chlorophenyl)-2-[(4R)-4-methyl-4,5-dihydroazepin-1-yl]ethyl]-3-ethyl-1H-quinoxalin-2-one
SMILESCCc1nc2cc(CC(c3ccc(Cl)cc3)N3C=CC[C@@H](C)C=C3)ccc2[nH]c1=O
InChIInChI=1S/C25H26ClN3O/c1-3-21-25(30)28-22-11-6-18(15-23(22)27-21)16-24(19-7-9-20(26)10-8-19)29-13-4-5-17(2)12-14-29/h4,6-15,17,24H,3,5,16H2,1-2H3,(H,28,30)/t17-,24?/m1/s1
InChIKeyIMPCGDQDLTWSIR-BPNWFJGMSA-N
MW419.96 g/mol
LogP5.79
Rot. Bonds5

About 6-[2-(4-chlorophenyl)-2-[(4R)-4-methyl-4,5-dihydroazepin-1-yl]ethyl]-3-ethyl-1H-quinoxalin-2-one

6-[2-(4-chlorophenyl)-2-[(4R)-4-methyl-4,5-dihydroazepin-1-yl]ethyl]-3-ethyl-1H-quinoxalin-2-one (PubChem CID 143057195) has the molecular formula C25H26ClN3O and a molecular weight of 419.96 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-2-[(4R)-4-methyl-4,5-dihydroazepin-1-yl]ethyl]-3-ethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-2-[(4R)-4-methyl-4,5-dihydroazepin-1-yl]ethyl]-3-ethyl-1H-quinoxalin-2-one
PubChem CID143057195
Molecular FormulaC25H26ClN3O
Molecular Weight419.96 g/mol
Exact Mass419.18
IUPAC Name6-[2-(4-chlorophenyl)-2-[(4R)-4-methyl-4,5-dihydroazepin-1-yl]ethyl]-3-ethyl-1H-quinoxalin-2-one
SMILESCCc1nc2cc(CC(c3ccc(Cl)cc3)N3C=CC[C@@H](C)C=C3)ccc2[nH]c1=O
InChIInChI=1S/C25H26ClN3O/c1-3-21-25(30)28-22-11-6-18(15-23(22)27-21)16-24(19-7-9-20(26)10-8-19)29-13-4-5-17(2)12-14-29/h4,6-15,17,24H,3,5,16H2,1-2H3,(H,28,30)/t17-,24?/m1/s1
InChIKeyIMPCGDQDLTWSIR-BPNWFJGMSA-N
XLogP5.79
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-2-[(4R)-4-methyl-4,5-dihydroazepin-1-yl]ethyl]-3-ethyl-1H-quinoxalin-2-one?
The IUPAC name of 6-[2-(4-chlorophenyl)-2-[(4R)-4-methyl-4,5-dihydroazepin-1-yl]ethyl]-3-ethyl-1H-quinoxalin-2-one (CID 143057195) is 6-[2-(4-chlorophenyl)-2-[(4R)-4-methyl-4,5-dihydroazepin-1-yl]ethyl]-3-ethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-2-[(4R)-4-methyl-4,5-dihydroazepin-1-yl]ethyl]-3-ethyl-1H-quinoxalin-2-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)-2-[(4R)-4-methyl-4,5-dihydroazepin-1-yl]ethyl]-3-ethyl-1H-quinoxalin-2-one is CCc1nc2cc(CC(c3ccc(Cl)cc3)N3C=CC[C@@H](C)C=C3)ccc2[nH]c1=O.
What is the InChIKey of 6-[2-(4-chlorophenyl)-2-[(4R)-4-methyl-4,5-dihydroazepin-1-yl]ethyl]-3-ethyl-1H-quinoxalin-2-one?
The InChIKey is IMPCGDQDLTWSIR-BPNWFJGMSA-N. The full InChI is InChI=1S/C25H26ClN3O/c1-3-21-25(30)28-22-11-6-18(15-23(22)27-21)16-24(19-7-9-20(26)10-8-19)29-13-4-5-17(2)12-14-29/h4,6-15,17,24H,3,5,16H2,1-2H3,(H,28,30)/t17-,24?/m1/s1.
What are the key properties of 6-[2-(4-chlorophenyl)-2-[(4R)-4-methyl-4,5-dihydroazepin-1-yl]ethyl]-3-ethyl-1H-quinoxalin-2-one?
6-[2-(4-chlorophenyl)-2-[(4R)-4-methyl-4,5-dihydroazepin-1-yl]ethyl]-3-ethyl-1H-quinoxalin-2-one has a molecular weight of 419.96 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-2-[(4R)-4-methyl-4,5-dihydroazepin-1-yl]ethyl]-3-ethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 143057195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).