3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone

C30H32FN3O2 — CID 42804797

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone
SMILESCOc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)CC1C(C(=O)N1CCc3ccccc3C1)C2
InChIInChI=1S/C30H32FN3O2/c1-36-26-11-8-23-16-27(30(35)33-13-12-22-4-2-3-5-24(22)19-33)29-20-32(14-15-34(29)28(23)17-26)18-21-6-9-25(31)10-7-21/h2-11,17,27,29H,12-16,18-20H2,1H3
InChIKeyQNNQEIVJVBHZGL-UHFFFAOYSA-N
MW485.60 g/mol
LogP4.28
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone (PubChem CID 42804797) has the molecular formula C30H32FN3O2 and a molecular weight of 485.60 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone
PubChem CID42804797
Molecular FormulaC30H32FN3O2
Molecular Weight485.60 g/mol
Exact Mass485.25
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone
SMILESCOc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)CC1C(C(=O)N1CCc3ccccc3C1)C2
InChIInChI=1S/C30H32FN3O2/c1-36-26-11-8-23-16-27(30(35)33-13-12-22-4-2-3-5-24(22)19-33)29-20-32(14-15-34(29)28(23)17-26)18-21-6-9-25(31)10-7-21/h2-11,17,27,29H,12-16,18-20H2,1H3
InChIKeyQNNQEIVJVBHZGL-UHFFFAOYSA-N
XLogP4.28
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone with MolForge

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Related Compounds

(4aR,5R)-N-benzyl-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897833
(4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728740
(4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728717
(4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100898021
(4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728738
(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119851
(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125522
(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125512
[(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone
CID 93119085
[(4aS,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone
CID 129364877
(4aS,5S)-3-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119083
(4aS,5S)-N-benzyl-3-[(4-chlorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730501

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone (CID 42804797) is 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone is COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)CC1C(C(=O)N1CCc3ccccc3C1)C2.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone?
The InChIKey is QNNQEIVJVBHZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O2/c1-36-26-11-8-23-16-27(30(35)33-13-12-22-4-2-3-5-24(22)19-33)29-20-32(14-15-34(29)28(23)17-26)18-21-6-9-25(31)10-7-21/h2-11,17,27,29H,12-16,18-20H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone has a molecular weight of 485.60 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone is sourced from PubChem (CID 42804797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).