2-[(2R)-3-[3-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline

C31H41FN4 — CID 161221091

IUPAC2-[(2R)-3-[3-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline
SMILESC=C1N(Cc2ccc(N3C4CCCC3CC4)c(F)c2)CCN1C[C@H](C)CN1CCc2ccccc2C1
InChIInChI=1S/C31H41FN4/c1-23(19-33-15-14-26-6-3-4-7-27(26)22-33)20-34-16-17-35(24(34)2)21-25-10-13-31(30(32)18-25)36-28-8-5-9-29(36)12-11-28/h3-4,6-7,10,13,18,23,28-29H,2,5,8-9,11-12,14-17,19-22H2,1H3/t23-,28?,29?/m1/s1
InChIKeyUXNDAFBUWTXORP-XPCYEKABSA-N
MW488.70 g/mol
LogP5.63
Rot. Bonds7

About 2-[(2R)-3-[3-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline

2-[(2R)-3-[3-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 161221091) has the molecular formula C31H41FN4 and a molecular weight of 488.70 g/mol. Its IUPAC name is 2-[(2R)-3-[3-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(2R)-3-[3-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline
PubChem CID161221091
Molecular FormulaC31H41FN4
Molecular Weight488.70 g/mol
Exact Mass488.33
IUPAC Name2-[(2R)-3-[3-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline
SMILESC=C1N(Cc2ccc(N3C4CCCC3CC4)c(F)c2)CCN1C[C@H](C)CN1CCc2ccccc2C1
InChIInChI=1S/C31H41FN4/c1-23(19-33-15-14-26-6-3-4-7-27(26)22-33)20-34-16-17-35(24(34)2)21-25-10-13-31(30(32)18-25)36-28-8-5-9-29(36)12-11-28/h3-4,6-7,10,13,18,23,28-29H,2,5,8-9,11-12,14-17,19-22H2,1H3/t23-,28?,29?/m1/s1
InChIKeyUXNDAFBUWTXORP-XPCYEKABSA-N
XLogP5.63
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-[3-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(2R)-3-[3-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline (CID 161221091) is 2-[(2R)-3-[3-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(2R)-3-[3-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(2R)-3-[3-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline is C=C1N(Cc2ccc(N3C4CCCC3CC4)c(F)c2)CCN1C[C@H](C)CN1CCc2ccccc2C1.
What is the InChIKey of 2-[(2R)-3-[3-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is UXNDAFBUWTXORP-XPCYEKABSA-N. The full InChI is InChI=1S/C31H41FN4/c1-23(19-33-15-14-26-6-3-4-7-27(26)22-33)20-34-16-17-35(24(34)2)21-25-10-13-31(30(32)18-25)36-28-8-5-9-29(36)12-11-28/h3-4,6-7,10,13,18,23,28-29H,2,5,8-9,11-12,14-17,19-22H2,1H3/t23-,28?,29?/m1/s1.
What are the key properties of 2-[(2R)-3-[3-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline?
2-[(2R)-3-[3-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 488.70 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-[3-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 161221091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).