methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate

About methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate

methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate (PubChem CID 158019504) has the molecular formula C30H34F3NO4 and a molecular weight of 529.60 g/mol. Its IUPAC name is methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate.

Molecular Properties

Compound Name	methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
PubChem CID	158019504
Molecular Formula	C30H34F3NO4
Molecular Weight	529.60 g/mol
Exact Mass	529.24
IUPAC Name	methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
SMILES	COC(=O)/C=C/c1cc(F)c(C2c3ccc(OCC(=O)CC4CC4)cc3CC(C)N2CC(C)(C)F)c(F)c1
InChI	InChI=1S/C30H34F3NO4/c1-18-11-21-15-23(38-16-22(35)12-19-5-6-19)8-9-24(21)29(34(18)17-30(2,3)33)28-25(31)13-20(14-26(28)32)7-10-27(36)37-4/h7-10,13-15,18-19,29H,5-6,11-12,16-17H2,1-4H3/b10-7+
InChIKey	XHRNPWCFSMOXJO-JXMROGBWSA-N
XLogP	5.98
TPSA	55.84 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate (CID 158019504) is methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate is COC(=O)/C=C/c1cc(F)c(C2c3ccc(OCC(=O)CC4CC4)cc3CC(C)N2CC(C)(C)F)c(F)c1.

What is the InChIKey of methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?

The InChIKey is XHRNPWCFSMOXJO-JXMROGBWSA-N. The full InChI is InChI=1S/C30H34F3NO4/c1-18-11-21-15-23(38-16-22(35)12-19-5-6-19)8-9-24(21)29(34(18)17-30(2,3)33)28-25(31)13-20(14-26(28)32)7-10-27(36)37-4/h7-10,13-15,18-19,29H,5-6,11-12,16-17H2,1-4H3/b10-7+.

What are the key properties of methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?

methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate has a molecular weight of 529.60 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate is sourced from PubChem (CID 158019504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).