(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C32H28FNO5 — CID 157272054

IUPAC(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](Oc1ccc(F)cc1)c1ccccc1)C2
InChIInChI=1S/C32H28FNO5/c1-21-12-13-24-19-34(28(32(36)37)18-27(24)29(21)38-20-22-8-4-2-5-9-22)31(35)30(23-10-6-3-7-11-23)39-26-16-14-25(33)15-17-26/h2-17,28,30H,18-20H2,1H3,(H,36,37)/t28-,30+/m0/s1
InChIKeyIDEWAJVXBGXTLR-MFMCTBQISA-N
MW525.58 g/mol
LogP5.87
Rot. Bonds8

About (3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 157272054) has the molecular formula C32H28FNO5 and a molecular weight of 525.58 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID157272054
Molecular FormulaC32H28FNO5
Molecular Weight525.58 g/mol
Exact Mass525.20
IUPAC Name(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](Oc1ccc(F)cc1)c1ccccc1)C2
InChIInChI=1S/C32H28FNO5/c1-21-12-13-24-19-34(28(32(36)37)18-27(24)29(21)38-20-22-8-4-2-5-9-22)31(35)30(23-10-6-3-7-11-23)39-26-16-14-25(33)15-17-26/h2-17,28,30H,18-20H2,1H3,(H,36,37)/t28-,30+/m0/s1
InChIKeyIDEWAJVXBGXTLR-MFMCTBQISA-N
XLogP5.87
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 157272054) is (3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](Oc1ccc(F)cc1)c1ccccc1)C2.
What is the InChIKey of (3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is IDEWAJVXBGXTLR-MFMCTBQISA-N. The full InChI is InChI=1S/C32H28FNO5/c1-21-12-13-24-19-34(28(32(36)37)18-27(24)29(21)38-20-22-8-4-2-5-9-22)31(35)30(23-10-6-3-7-11-23)39-26-16-14-25(33)15-17-26/h2-17,28,30H,18-20H2,1H3,(H,36,37)/t28-,30+/m0/s1.
What are the key properties of (3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 525.58 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 157272054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).