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

C30H39FN4O — CID 159092771

IUPAC8-[4-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methylideneimidazolidin-1-yl]methyl]-3-fluorophenyl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESC=C1N(Cc2ccc(N3C4CCC3COC4)cc2F)CCN1C[C@H](C)CN1CCc2ccccc2C1
InChIInChI=1S/C30H39FN4O/c1-22(16-32-12-11-24-5-3-4-6-25(24)18-32)17-33-13-14-34(23(33)2)19-26-7-8-27(15-30(26)31)35-28-9-10-29(35)21-36-20-28/h3-8,15,22,28-29H,2,9-14,16-21H2,1H3/t22-,28?,29?/m1/s1
InChIKeyKCGXSCGISMJLFM-JOLTYGGCSA-N
MW490.67 g/mol
LogP4.48
Rot. Bonds7

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

8-[4-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methylideneimidazolidin-1-yl]methyl]-3-fluorophenyl]-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 159092771) has the molecular formula C30H39FN4O and a molecular weight of 490.67 g/mol. Its IUPAC name is 8-[4-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methylideneimidazolidin-1-yl]methyl]-3-fluorophenyl]-3-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[4-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methylideneimidazolidin-1-yl]methyl]-3-fluorophenyl]-3-oxa-8-azabicyclo[3.2.1]octane
PubChem CID159092771
Molecular FormulaC30H39FN4O
Molecular Weight490.67 g/mol
Exact Mass490.31
IUPAC Name8-[4-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methylideneimidazolidin-1-yl]methyl]-3-fluorophenyl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESC=C1N(Cc2ccc(N3C4CCC3COC4)cc2F)CCN1C[C@H](C)CN1CCc2ccccc2C1
InChIInChI=1S/C30H39FN4O/c1-22(16-32-12-11-24-5-3-4-6-25(24)18-32)17-33-13-14-34(23(33)2)19-26-7-8-27(15-30(26)31)35-28-9-10-29(35)21-36-20-28/h3-8,15,22,28-29H,2,9-14,16-21H2,1H3/t22-,28?,29?/m1/s1
InChIKeyKCGXSCGISMJLFM-JOLTYGGCSA-N
XLogP4.48
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolidin-3-amine
CID 137654491
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
CID 155464083
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
CID 155464220
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
CID 155464202
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
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
CID 174234027
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
CID 174234028
2-[(2R)-3-[3-[[4-(8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-2-methylideneimidazolidin-1-yl]-2-methylpropyl]-3,4-dihydro-1H-isoquinoline
CID 160226671
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
CID 174234023

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methylideneimidazolidin-1-yl]methyl]-3-fluorophenyl]-3-oxa-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[4-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methylideneimidazolidin-1-yl]methyl]-3-fluorophenyl]-3-oxa-8-azabicyclo[3.2.1]octane (CID 159092771) is 8-[4-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methylideneimidazolidin-1-yl]methyl]-3-fluorophenyl]-3-oxa-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[4-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methylideneimidazolidin-1-yl]methyl]-3-fluorophenyl]-3-oxa-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[4-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methylideneimidazolidin-1-yl]methyl]-3-fluorophenyl]-3-oxa-8-azabicyclo[3.2.1]octane is C=C1N(Cc2ccc(N3C4CCC3COC4)cc2F)CCN1C[C@H](C)CN1CCc2ccccc2C1.
What is the InChIKey of 8-[4-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methylideneimidazolidin-1-yl]methyl]-3-fluorophenyl]-3-oxa-8-azabicyclo[3.2.1]octane?
The InChIKey is KCGXSCGISMJLFM-JOLTYGGCSA-N. The full InChI is InChI=1S/C30H39FN4O/c1-22(16-32-12-11-24-5-3-4-6-25(24)18-32)17-33-13-14-34(23(33)2)19-26-7-8-27(15-30(26)31)35-28-9-10-29(35)21-36-20-28/h3-8,15,22,28-29H,2,9-14,16-21H2,1H3/t22-,28?,29?/m1/s1.
What are the key properties of 8-[4-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methylideneimidazolidin-1-yl]methyl]-3-fluorophenyl]-3-oxa-8-azabicyclo[3.2.1]octane?
8-[4-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methylideneimidazolidin-1-yl]methyl]-3-fluorophenyl]-3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 490.67 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methylideneimidazolidin-1-yl]methyl]-3-fluorophenyl]-3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 159092771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).