1-[8-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone

C31H37FN2O4 — CID 70839316

IUPAC1-[8-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone
SMILESCCCCOc1c(C)c(COc2cccc3c2CN(C(=O)CC2CCOCC2)CC3)nc2ccc(F)cc12
InChIInChI=1S/C31H37FN2O4/c1-3-4-14-37-31-21(2)28(33-27-9-8-24(32)18-25(27)31)20-38-29-7-5-6-23-10-13-34(19-26(23)29)30(35)17-22-11-15-36-16-12-22/h5-9,18,22H,3-4,10-17,19-20H2,1-2H3
InChIKeyDLOAOGAKKPXZIG-UHFFFAOYSA-N
MW520.65 g/mol
LogP6.14
Rot. Bonds9

About 1-[8-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone

1-[8-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone (PubChem CID 70839316) has the molecular formula C31H37FN2O4 and a molecular weight of 520.65 g/mol. Its IUPAC name is 1-[8-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[8-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone
PubChem CID70839316
Molecular FormulaC31H37FN2O4
Molecular Weight520.65 g/mol
Exact Mass520.27
IUPAC Name1-[8-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone
SMILESCCCCOc1c(C)c(COc2cccc3c2CN(C(=O)CC2CCOCC2)CC3)nc2ccc(F)cc12
InChIInChI=1S/C31H37FN2O4/c1-3-4-14-37-31-21(2)28(33-27-9-8-24(32)18-25(27)31)20-38-29-7-5-6-23-10-13-34(19-26(23)29)30(35)17-22-11-15-36-16-12-22/h5-9,18,22H,3-4,10-17,19-20H2,1-2H3
InChIKeyDLOAOGAKKPXZIG-UHFFFAOYSA-N
XLogP6.14
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[8-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone (CID 70839316) is 1-[8-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[8-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[8-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone is CCCCOc1c(C)c(COc2cccc3c2CN(C(=O)CC2CCOCC2)CC3)nc2ccc(F)cc12.
What is the InChIKey of 1-[8-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is DLOAOGAKKPXZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O4/c1-3-4-14-37-31-21(2)28(33-27-9-8-24(32)18-25(27)31)20-38-29-7-5-6-23-10-13-34(19-26(23)29)30(35)17-22-11-15-36-16-12-22/h5-9,18,22H,3-4,10-17,19-20H2,1-2H3.
What are the key properties of 1-[8-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone?
1-[8-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 520.65 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 70839316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).