(3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C24H17ClFNO5 — CID 139511335

IUPAC(3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1c2ccccc2C(=O)N(c2ccc(Cl)c(F)c2)[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H17ClFNO5/c25-17-7-6-14(12-18(17)26)27-22(13-5-8-19-20(11-13)32-10-9-31-19)21(24(29)30)15-3-1-2-4-16(15)23(27)28/h1-8,11-12,21-22H,9-10H2,(H,29,30)/t21-,22+/m0/s1
InChIKeyDSWAKYKFWKGKFU-FCHUYYIVSA-N
MW453.85 g/mol
LogP4.82
Rot. Bonds3

About (3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 139511335) has the molecular formula C24H17ClFNO5 and a molecular weight of 453.85 g/mol. Its IUPAC name is (3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID139511335
Molecular FormulaC24H17ClFNO5
Molecular Weight453.85 g/mol
Exact Mass453.08
IUPAC Name(3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1c2ccccc2C(=O)N(c2ccc(Cl)c(F)c2)[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H17ClFNO5/c25-17-7-6-14(12-18(17)26)27-22(13-5-8-19-20(11-13)32-10-9-31-19)21(24(29)30)15-3-1-2-4-16(15)23(27)28/h1-8,11-12,21-22H,9-10H2,(H,29,30)/t21-,22+/m0/s1
InChIKeyDSWAKYKFWKGKFU-FCHUYYIVSA-N
XLogP4.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 139511335) is (3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)[C@H]1c2ccccc2C(=O)N(c2ccc(Cl)c(F)c2)[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of (3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is DSWAKYKFWKGKFU-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H17ClFNO5/c25-17-7-6-14(12-18(17)26)27-22(13-5-8-19-20(11-13)32-10-9-31-19)21(24(29)30)15-3-1-2-4-16(15)23(27)28/h1-8,11-12,21-22H,9-10H2,(H,29,30)/t21-,22+/m0/s1.
What are the key properties of (3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 453.85 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-(4-chloro-3-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 139511335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).