[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-quinoxalin-6-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone

C32H39F2N5O — CID 20597810

IUPAC[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-quinoxalin-6-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
SMILESC[C@@H](Cc1ccc2nccnc2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1
InChIInChI=1S/C32H39F2N5O/c1-22(16-23-6-9-30-31(17-23)36-11-10-35-30)19-37-20-24-4-2-3-5-26(24)27(21-37)32(40)39-14-12-38(13-15-39)25-7-8-28(33)29(34)18-25/h6-11,17-18,22,24,26-27H,2-5,12-16,19-21H2,1H3/t22-,24-,26-,27+/m0/s1
InChIKeyZUKSFLFVDPKYES-DAANFHMWSA-N
MW547.69 g/mol
LogP5.17
Rot. Bonds6

About [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-quinoxalin-6-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone

[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-quinoxalin-6-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone (PubChem CID 20597810) has the molecular formula C32H39F2N5O and a molecular weight of 547.69 g/mol. Its IUPAC name is [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-quinoxalin-6-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-quinoxalin-6-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
PubChem CID20597810
Molecular FormulaC32H39F2N5O
Molecular Weight547.69 g/mol
Exact Mass547.31
IUPAC Name[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-quinoxalin-6-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
SMILESC[C@@H](Cc1ccc2nccnc2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1
InChIInChI=1S/C32H39F2N5O/c1-22(16-23-6-9-30-31(17-23)36-11-10-35-30)19-37-20-24-4-2-3-5-26(24)27(21-37)32(40)39-14-12-38(13-15-39)25-7-8-28(33)29(34)18-25/h6-11,17-18,22,24,26-27H,2-5,12-16,19-21H2,1H3/t22-,24-,26-,27+/m0/s1
InChIKeyZUKSFLFVDPKYES-DAANFHMWSA-N
XLogP5.17
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.69
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-quinoxalin-6-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-quinoxalin-6-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-quinoxalin-6-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone (CID 20597810) is [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-quinoxalin-6-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-quinoxalin-6-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-quinoxalin-6-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone is C[C@@H](Cc1ccc2nccnc2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1.
What is the InChIKey of [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-quinoxalin-6-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone?
The InChIKey is ZUKSFLFVDPKYES-DAANFHMWSA-N. The full InChI is InChI=1S/C32H39F2N5O/c1-22(16-23-6-9-30-31(17-23)36-11-10-35-30)19-37-20-24-4-2-3-5-26(24)27(21-37)32(40)39-14-12-38(13-15-39)25-7-8-28(33)29(34)18-25/h6-11,17-18,22,24,26-27H,2-5,12-16,19-21H2,1H3/t22-,24-,26-,27+/m0/s1.
What are the key properties of [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-quinoxalin-6-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone?
[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-quinoxalin-6-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone has a molecular weight of 547.69 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,8aR)-2-[(2S)-2-methyl-3-quinoxalin-6-ylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 20597810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).