ethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate

C30H29ClFNO4 — CID 126597252

IUPACethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(F)c3c2CN(C(=O)[C@@H]2C[C@H]2c2ccccc2Cl)CC3)c1
InChIInChI=1S/C30H29ClFNO4/c1-3-37-29(34)15-18-8-11-28(36-2)23(14-18)19-9-10-27(32)21-12-13-33(17-25(19)21)30(35)24-16-22(24)20-6-4-5-7-26(20)31/h4-11,14,22,24H,3,12-13,15-17H2,1-2H3/t22-,24+/m0/s1
InChIKeyAYBSVVJMYQSFIH-LADGPHEKSA-N
MW522.02 g/mol
LogP5.95
Rot. Bonds7

About ethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate

ethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate (PubChem CID 126597252) has the molecular formula C30H29ClFNO4 and a molecular weight of 522.02 g/mol. Its IUPAC name is ethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate
PubChem CID126597252
Molecular FormulaC30H29ClFNO4
Molecular Weight522.02 g/mol
Exact Mass521.18
IUPAC Nameethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(F)c3c2CN(C(=O)[C@@H]2C[C@H]2c2ccccc2Cl)CC3)c1
InChIInChI=1S/C30H29ClFNO4/c1-3-37-29(34)15-18-8-11-28(36-2)23(14-18)19-9-10-27(32)21-12-13-33(17-25(19)21)30(35)24-16-22(24)20-6-4-5-7-26(20)31/h4-11,14,22,24H,3,12-13,15-17H2,1-2H3/t22-,24+/m0/s1
InChIKeyAYBSVVJMYQSFIH-LADGPHEKSA-N
XLogP5.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.02
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate (CID 126597252) is ethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(-c2ccc(F)c3c2CN(C(=O)[C@@H]2C[C@H]2c2ccccc2Cl)CC3)c1.
What is the InChIKey of ethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate?
The InChIKey is AYBSVVJMYQSFIH-LADGPHEKSA-N. The full InChI is InChI=1S/C30H29ClFNO4/c1-3-37-29(34)15-18-8-11-28(36-2)23(14-18)19-9-10-27(32)21-12-13-33(17-25(19)21)30(35)24-16-22(24)20-6-4-5-7-26(20)31/h4-11,14,22,24H,3,12-13,15-17H2,1-2H3/t22-,24+/m0/s1.
What are the key properties of ethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate?
ethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate has a molecular weight of 522.02 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 126597252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).