2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid

C27H24ClFN2O4 — CID 124977849

IUPAC2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid
SMILESCc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(CC(=O)O)Cc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C27H24ClFN2O4/c1-17-6-9-19(10-7-17)26(34)31-15-21-5-3-2-4-20(21)13-24(31)27(35)30(16-25(32)33)14-18-8-11-23(29)22(28)12-18/h2-12,24H,13-16H2,1H3,(H,32,33)/t24-/m0/s1
InChIKeyLPMAQTCCZOIGGO-DEOSSOPVSA-N
MW494.95 g/mol
LogP4.47
Rot. Bonds6

About 2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid

2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 124977849) has the molecular formula C27H24ClFN2O4 and a molecular weight of 494.95 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid
PubChem CID124977849
Molecular FormulaC27H24ClFN2O4
Molecular Weight494.95 g/mol
Exact Mass494.14
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid
SMILESCc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(CC(=O)O)Cc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C27H24ClFN2O4/c1-17-6-9-19(10-7-17)26(34)31-15-21-5-3-2-4-20(21)13-24(31)27(35)30(16-25(32)33)14-18-8-11-23(29)22(28)12-18/h2-12,24H,13-16H2,1H3,(H,32,33)/t24-/m0/s1
InChIKeyLPMAQTCCZOIGGO-DEOSSOPVSA-N
XLogP4.47
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid (CID 124977849) is 2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid is Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(CC(=O)O)Cc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is LPMAQTCCZOIGGO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24ClFN2O4/c1-17-6-9-19(10-7-17)26(34)31-15-21-5-3-2-4-20(21)13-24(31)27(35)30(16-25(32)33)14-18-8-11-23(29)22(28)12-18/h2-12,24H,13-16H2,1H3,(H,32,33)/t24-/m0/s1.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid?
2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 494.95 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 124977849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).