ethyl 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate

C30H31FN4O5 — CID 163363761

IUPACethyl 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1cc(OC)c2c(c1)nnn2C)c1cccc2c1CCN(C(=O)c1ccc(OC)cc1F)C2
InChIInChI=1S/C30H31FN4O5/c1-5-40-28(36)16-24(19-13-26-29(27(14-19)39-4)34(2)33-32-26)22-8-6-7-18-17-35(12-11-21(18)22)30(37)23-10-9-20(38-3)15-25(23)31/h6-10,13-15,24H,5,11-12,16-17H2,1-4H3
InChIKeyQZEPQKMJSCQFOY-UHFFFAOYSA-N
MW546.60 g/mol
LogP4.41
Rot. Bonds8

About ethyl 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate

ethyl 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate (PubChem CID 163363761) has the molecular formula C30H31FN4O5 and a molecular weight of 546.60 g/mol. Its IUPAC name is ethyl 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
PubChem CID163363761
Molecular FormulaC30H31FN4O5
Molecular Weight546.60 g/mol
Exact Mass546.23
IUPAC Nameethyl 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1cc(OC)c2c(c1)nnn2C)c1cccc2c1CCN(C(=O)c1ccc(OC)cc1F)C2
InChIInChI=1S/C30H31FN4O5/c1-5-40-28(36)16-24(19-13-26-29(27(14-19)39-4)34(2)33-32-26)22-8-6-7-18-17-35(12-11-21(18)22)30(37)23-10-9-20(38-3)15-25(23)31/h6-10,13-15,24H,5,11-12,16-17H2,1-4H3
InChIKeyQZEPQKMJSCQFOY-UHFFFAOYSA-N
XLogP4.41
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
CID 163363815
3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
CID 163363818
3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
CID 163363826
3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
CID 163363847
3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 142441343
3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 142441396
3-[2-(1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 142441401
2-Ethyl-18-fluoro-32-methyl-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one
CID 146670086
2-(18-Fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid
CID 146670091
2-(18,30-Difluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid
CID 146670779
ethyl 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 163363811
ethyl 3-[2-[4-(difluoromethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 163363821

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The IUPAC name of ethyl 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate (CID 163363761) is ethyl 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The canonical SMILES for ethyl 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate is CCOC(=O)CC(c1cc(OC)c2c(c1)nnn2C)c1cccc2c1CCN(C(=O)c1ccc(OC)cc1F)C2.
What is the InChIKey of ethyl 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The InChIKey is QZEPQKMJSCQFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O5/c1-5-40-28(36)16-24(19-13-26-29(27(14-19)39-4)34(2)33-32-26)22-8-6-7-18-17-35(12-11-21(18)22)30(37)23-10-9-20(38-3)15-25(23)31/h6-10,13-15,24H,5,11-12,16-17H2,1-4H3.
What are the key properties of ethyl 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
ethyl 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate has a molecular weight of 546.60 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 163363761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).