methyl 7-fluoro-1-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H19FN2O5 — CID 71794211

IUPACmethyl 7-fluoro-1-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C2c3cc(F)ccc3CCN2C(=O)OC)cc1
InChIInChI=1S/C20H19FN2O5/c1-27-19(25)13-4-7-15(8-5-13)22-18(24)17-16-11-14(21)6-3-12(16)9-10-23(17)20(26)28-2/h3-8,11,17H,9-10H2,1-2H3,(H,22,24)
InChIKeyNEJJZPBXVKFLEX-UHFFFAOYSA-N
MW386.38 g/mol
LogP2.92
Rot. Bonds3

About methyl 7-fluoro-1-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 7-fluoro-1-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71794211) has the molecular formula C20H19FN2O5 and a molecular weight of 386.38 g/mol. Its IUPAC name is methyl 7-fluoro-1-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-1-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71794211
Molecular FormulaC20H19FN2O5
Molecular Weight386.38 g/mol
Exact Mass386.13
IUPAC Namemethyl 7-fluoro-1-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C2c3cc(F)ccc3CCN2C(=O)OC)cc1
InChIInChI=1S/C20H19FN2O5/c1-27-19(25)13-4-7-15(8-5-13)22-18(24)17-16-11-14(21)6-3-12(16)9-10-23(17)20(26)28-2/h3-8,11,17H,9-10H2,1-2H3,(H,22,24)
InChIKeyNEJJZPBXVKFLEX-UHFFFAOYSA-N
XLogP2.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-1-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-fluoro-1-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71794211) is methyl 7-fluoro-1-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-fluoro-1-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-fluoro-1-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)c1ccc(NC(=O)C2c3cc(F)ccc3CCN2C(=O)OC)cc1.
What is the InChIKey of methyl 7-fluoro-1-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NEJJZPBXVKFLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5/c1-27-19(25)13-4-7-15(8-5-13)22-18(24)17-16-11-14(21)6-3-12(16)9-10-23(17)20(26)28-2/h3-8,11,17H,9-10H2,1-2H3,(H,22,24).
What are the key properties of methyl 7-fluoro-1-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-fluoro-1-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 386.38 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-1-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71794211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).