[1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate

C29H37ClFNO2 — CID 22406761

IUPAC[1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate
SMILESCCCCCCCCCC(=O)Oc1cc2c(cc1F)CCN(C)C2C1(c2ccccc2Cl)CC1
InChIInChI=1S/C29H37ClFNO2/c1-3-4-5-6-7-8-9-14-27(33)34-26-20-22-21(19-25(26)31)15-18-32(2)28(22)29(16-17-29)23-12-10-11-13-24(23)30/h10-13,19-20,28H,3-9,14-18H2,1-2H3
InChIKeyHBVDEXCJALUQMJ-UHFFFAOYSA-N
MW486.07 g/mol
LogP7.79
Rot. Bonds11

About [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate

[1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate (PubChem CID 22406761) has the molecular formula C29H37ClFNO2 and a molecular weight of 486.07 g/mol. Its IUPAC name is [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate.

Molecular Properties

Compound Name[1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate
PubChem CID22406761
Molecular FormulaC29H37ClFNO2
Molecular Weight486.07 g/mol
Exact Mass485.25
IUPAC Name[1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate
SMILESCCCCCCCCCC(=O)Oc1cc2c(cc1F)CCN(C)C2C1(c2ccccc2Cl)CC1
InChIInChI=1S/C29H37ClFNO2/c1-3-4-5-6-7-8-9-14-27(33)34-26-20-22-21(19-25(26)31)15-18-32(2)28(22)29(16-17-29)23-12-10-11-13-24(23)30/h10-13,19-20,28H,3-9,14-18H2,1-2H3
InChIKeyHBVDEXCJALUQMJ-UHFFFAOYSA-N
XLogP7.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.07
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate with MolForge

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Related Compounds

[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate
CID 13050700
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] pentanoate
CID 13050694
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
(3S)-1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-3,7-diol
CID 70191655
(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833
(2,4,5-trichlorophenyl) nonanoate
CID 14658233
[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino] octanoate
CID 174964875
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92767798
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
phenyl hexapentacontanoate
CID 139682998

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate?
The IUPAC name of [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate (CID 22406761) is [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate.
What is the SMILES notation for [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate?
The canonical SMILES for [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate is CCCCCCCCCC(=O)Oc1cc2c(cc1F)CCN(C)C2C1(c2ccccc2Cl)CC1.
What is the InChIKey of [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate?
The InChIKey is HBVDEXCJALUQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClFNO2/c1-3-4-5-6-7-8-9-14-27(33)34-26-20-22-21(19-25(26)31)15-18-32(2)28(22)29(16-17-29)23-12-10-11-13-24(23)30/h10-13,19-20,28H,3-9,14-18H2,1-2H3.
What are the key properties of [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate?
[1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate has a molecular weight of 486.07 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate is sourced from PubChem (CID 22406761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).