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

C32H27F2NO5 — CID 148981475

IUPAC(3S)-2-[(2R)-2-(2,4-difluorophenoxy)-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)cc1F)c1ccccc1)C2
InChIInChI=1S/C32H27F2NO5/c1-20-12-13-23-18-35(27(32(37)38)17-25(23)29(20)39-19-21-8-4-2-5-9-21)31(36)30(22-10-6-3-7-11-22)40-28-15-14-24(33)16-26(28)34/h2-16,27,30H,17-19H2,1H3,(H,37,38)/t27-,30+/m0/s1
InChIKeyPVVAJPJYWMEAOP-BHBYDHKZSA-N
MW543.57 g/mol
LogP6.01
Rot. Bonds8

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

(3S)-2-[(2R)-2-(2,4-difluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 148981475) has the molecular formula C32H27F2NO5 and a molecular weight of 543.57 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(2,4-difluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(2,4-difluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID148981475
Molecular FormulaC32H27F2NO5
Molecular Weight543.57 g/mol
Exact Mass543.19
IUPAC Name(3S)-2-[(2R)-2-(2,4-difluorophenoxy)-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)cc1F)c1ccccc1)C2
InChIInChI=1S/C32H27F2NO5/c1-20-12-13-23-18-35(27(32(37)38)17-25(23)29(20)39-19-21-8-4-2-5-9-21)31(36)30(22-10-6-3-7-11-22)40-28-15-14-24(33)16-26(28)34/h2-16,27,30H,17-19H2,1H3,(H,37,38)/t27-,30+/m0/s1
InChIKeyPVVAJPJYWMEAOP-BHBYDHKZSA-N
XLogP6.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 56.01
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-(2,4-difluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2R)-2-(2,4-difluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 148981475) is (3S)-2-[(2R)-2-(2,4-difluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2R)-2-(2,4-difluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2R)-2-(2,4-difluorophenoxy)-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)cc1F)c1ccccc1)C2.
What is the InChIKey of (3S)-2-[(2R)-2-(2,4-difluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is PVVAJPJYWMEAOP-BHBYDHKZSA-N. The full InChI is InChI=1S/C32H27F2NO5/c1-20-12-13-23-18-35(27(32(37)38)17-25(23)29(20)39-19-21-8-4-2-5-9-21)31(36)30(22-10-6-3-7-11-22)40-28-15-14-24(33)16-26(28)34/h2-16,27,30H,17-19H2,1H3,(H,37,38)/t27-,30+/m0/s1.
What are the key properties of (3S)-2-[(2R)-2-(2,4-difluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2R)-2-(2,4-difluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 543.57 g/mol, XLogP of 6.01, 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-(2,4-difluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 148981475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).