(1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C23H26F2N2O4 — CID 121316469

IUPAC(1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOCc1ccc2c(c1)CCN(C(=O)O)[C@H]2C(=O)Nc1cc(F)c(C(C)(C)C)c(F)c1
InChIInChI=1S/C23H26F2N2O4/c1-23(2,3)19-17(24)10-15(11-18(19)25)26-21(28)20-16-6-5-13(12-31-4)9-14(16)7-8-27(20)22(29)30/h5-6,9-11,20H,7-8,12H2,1-4H3,(H,26,28)(H,29,30)/t20-/m1/s1
InChIKeyHPJGJEAEKQQKDF-HXUWFJFHSA-N
MW432.47 g/mol
LogP4.62
Rot. Bonds4

About (1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 121316469) has the molecular formula C23H26F2N2O4 and a molecular weight of 432.47 g/mol. Its IUPAC name is (1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID121316469
Molecular FormulaC23H26F2N2O4
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name(1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOCc1ccc2c(c1)CCN(C(=O)O)[C@H]2C(=O)Nc1cc(F)c(C(C)(C)C)c(F)c1
InChIInChI=1S/C23H26F2N2O4/c1-23(2,3)19-17(24)10-15(11-18(19)25)26-21(28)20-16-6-5-13(12-31-4)9-14(16)7-8-27(20)22(29)30/h5-6,9-11,20H,7-8,12H2,1-4H3,(H,26,28)(H,29,30)/t20-/m1/s1
InChIKeyHPJGJEAEKQQKDF-HXUWFJFHSA-N
XLogP4.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 121316469) is (1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is COCc1ccc2c(c1)CCN(C(=O)O)[C@H]2C(=O)Nc1cc(F)c(C(C)(C)C)c(F)c1.
What is the InChIKey of (1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is HPJGJEAEKQQKDF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26F2N2O4/c1-23(2,3)19-17(24)10-15(11-18(19)25)26-21(28)20-16-6-5-13(12-31-4)9-14(16)7-8-27(20)22(29)30/h5-6,9-11,20H,7-8,12H2,1-4H3,(H,26,28)(H,29,30)/t20-/m1/s1.
What are the key properties of (1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 432.47 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 121316469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).