methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate

C27H30FNO6 — CID 21034944

IUPACmethyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cnc(C(=O)c2cc(OC(C)C)ccc2F)c2cc(OC)c(OC)cc12)C(C)C
InChIInChI=1S/C27H30FNO6/c1-14(2)24(27(31)34-7)20-13-29-25(18-12-23(33-6)22(32-5)11-17(18)20)26(30)19-10-16(35-15(3)4)8-9-21(19)28/h8-15,24H,1-7H3
InChIKeySMRCLKCSNLTTKL-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.32
Rot. Bonds9

About methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate

methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate (PubChem CID 21034944) has the molecular formula C27H30FNO6 and a molecular weight of 483.54 g/mol. Its IUPAC name is methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate
PubChem CID21034944
Molecular FormulaC27H30FNO6
Molecular Weight483.54 g/mol
Exact Mass483.21
IUPAC Namemethyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cnc(C(=O)c2cc(OC(C)C)ccc2F)c2cc(OC)c(OC)cc12)C(C)C
InChIInChI=1S/C27H30FNO6/c1-14(2)24(27(31)34-7)20-13-29-25(18-12-23(33-6)22(32-5)11-17(18)20)26(30)19-10-16(35-15(3)4)8-9-21(19)28/h8-15,24H,1-7H3
InChIKeySMRCLKCSNLTTKL-UHFFFAOYSA-N
XLogP5.32
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate with MolForge

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Related Compounds

Oxoglaucine
CID 97662
Papaveraldine
CID 96932
Lysicamine
CID 122691
Pseudocoralyne
CID 72351
4-(6,7-Dimethoxy-quinolin-3-yl)-benzoic acid ethyl ester
CID 10042684
1-(3-Isopropoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11372839
1-(2,6-Difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11475942
1-[4-[3-[4-[(4-Fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093865
2-[[6,7-Dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 21034863
3-[[6,7-Dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 21034871
N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]methanesulfonamide
CID 21034954
[6,7-Dimethoxy-4-(1H-tetrazol-5-yl)-isoquinolin-1-yl]-(3-ethoxy-phenyl)-methanone
CID 22048306

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate (CID 21034944) is methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate is COC(=O)C(c1cnc(C(=O)c2cc(OC(C)C)ccc2F)c2cc(OC)c(OC)cc12)C(C)C.
What is the InChIKey of methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate?
The InChIKey is SMRCLKCSNLTTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO6/c1-14(2)24(27(31)34-7)20-13-29-25(18-12-23(33-6)22(32-5)11-17(18)20)26(30)19-10-16(35-15(3)4)8-9-21(19)28/h8-15,24H,1-7H3.
What are the key properties of methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate?
methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate has a molecular weight of 483.54 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-fluoro-5-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinolin-4-yl]-3-methylbutanoate is sourced from PubChem (CID 21034944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).