N-[(3S)-1-[6,7-dichloro-3-[(4-fluorooxan-4-yl)methoxy]quinoxalin-2-yl]pyrrolidin-3-yl]-N-ethyl-2-methylpropanamide

C24H31Cl2FN4O3 — CID 171505208

IUPACN-[(3S)-1-[6,7-dichloro-3-[(4-fluorooxan-4-yl)methoxy]quinoxalin-2-yl]pyrrolidin-3-yl]-N-ethyl-2-methylpropanamide
SMILESCCN(C(=O)C(C)C)[C@H]1CCN(c2nc3cc(Cl)c(Cl)cc3nc2OCC2(F)CCOCC2)C1
InChIInChI=1S/C24H31Cl2FN4O3/c1-4-31(23(32)15(2)3)16-5-8-30(13-16)21-22(34-14-24(27)6-9-33-10-7-24)29-20-12-18(26)17(25)11-19(20)28-21/h11-12,15-16H,4-10,13-14H2,1-3H3/t16-/m0/s1
InChIKeyMQOFDBATHLFJBN-INIZCTEOSA-N
MW513.44 g/mol
LogP4.92
Rot. Bonds7

About N-[(3S)-1-[6,7-dichloro-3-[(4-fluorooxan-4-yl)methoxy]quinoxalin-2-yl]pyrrolidin-3-yl]-N-ethyl-2-methylpropanamide

N-[(3S)-1-[6,7-dichloro-3-[(4-fluorooxan-4-yl)methoxy]quinoxalin-2-yl]pyrrolidin-3-yl]-N-ethyl-2-methylpropanamide (PubChem CID 171505208) has the molecular formula C24H31Cl2FN4O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is N-[(3S)-1-[6,7-dichloro-3-[(4-fluorooxan-4-yl)methoxy]quinoxalin-2-yl]pyrrolidin-3-yl]-N-ethyl-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3S)-1-[6,7-dichloro-3-[(4-fluorooxan-4-yl)methoxy]quinoxalin-2-yl]pyrrolidin-3-yl]-N-ethyl-2-methylpropanamide
PubChem CID171505208
Molecular FormulaC24H31Cl2FN4O3
Molecular Weight513.44 g/mol
Exact Mass512.18
IUPAC NameN-[(3S)-1-[6,7-dichloro-3-[(4-fluorooxan-4-yl)methoxy]quinoxalin-2-yl]pyrrolidin-3-yl]-N-ethyl-2-methylpropanamide
SMILESCCN(C(=O)C(C)C)[C@H]1CCN(c2nc3cc(Cl)c(Cl)cc3nc2OCC2(F)CCOCC2)C1
InChIInChI=1S/C24H31Cl2FN4O3/c1-4-31(23(32)15(2)3)16-5-8-30(13-16)21-22(34-14-24(27)6-9-33-10-7-24)29-20-12-18(26)17(25)11-19(20)28-21/h11-12,15-16H,4-10,13-14H2,1-3H3/t16-/m0/s1
InChIKeyMQOFDBATHLFJBN-INIZCTEOSA-N
XLogP4.92
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[6,7-dichloro-3-[(4-fluorooxan-4-yl)methoxy]quinoxalin-2-yl]pyrrolidin-3-yl]-N-ethyl-2-methylpropanamide?
The IUPAC name of N-[(3S)-1-[6,7-dichloro-3-[(4-fluorooxan-4-yl)methoxy]quinoxalin-2-yl]pyrrolidin-3-yl]-N-ethyl-2-methylpropanamide (CID 171505208) is N-[(3S)-1-[6,7-dichloro-3-[(4-fluorooxan-4-yl)methoxy]quinoxalin-2-yl]pyrrolidin-3-yl]-N-ethyl-2-methylpropanamide.
What is the SMILES notation for N-[(3S)-1-[6,7-dichloro-3-[(4-fluorooxan-4-yl)methoxy]quinoxalin-2-yl]pyrrolidin-3-yl]-N-ethyl-2-methylpropanamide?
The canonical SMILES for N-[(3S)-1-[6,7-dichloro-3-[(4-fluorooxan-4-yl)methoxy]quinoxalin-2-yl]pyrrolidin-3-yl]-N-ethyl-2-methylpropanamide is CCN(C(=O)C(C)C)[C@H]1CCN(c2nc3cc(Cl)c(Cl)cc3nc2OCC2(F)CCOCC2)C1.
What is the InChIKey of N-[(3S)-1-[6,7-dichloro-3-[(4-fluorooxan-4-yl)methoxy]quinoxalin-2-yl]pyrrolidin-3-yl]-N-ethyl-2-methylpropanamide?
The InChIKey is MQOFDBATHLFJBN-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31Cl2FN4O3/c1-4-31(23(32)15(2)3)16-5-8-30(13-16)21-22(34-14-24(27)6-9-33-10-7-24)29-20-12-18(26)17(25)11-19(20)28-21/h11-12,15-16H,4-10,13-14H2,1-3H3/t16-/m0/s1.
What are the key properties of N-[(3S)-1-[6,7-dichloro-3-[(4-fluorooxan-4-yl)methoxy]quinoxalin-2-yl]pyrrolidin-3-yl]-N-ethyl-2-methylpropanamide?
N-[(3S)-1-[6,7-dichloro-3-[(4-fluorooxan-4-yl)methoxy]quinoxalin-2-yl]pyrrolidin-3-yl]-N-ethyl-2-methylpropanamide has a molecular weight of 513.44 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[6,7-dichloro-3-[(4-fluorooxan-4-yl)methoxy]quinoxalin-2-yl]pyrrolidin-3-yl]-N-ethyl-2-methylpropanamide is sourced from PubChem (CID 171505208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).