(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H35FN2O5 — CID 118648411

IUPAC(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccc(F)c2)C3)ccc2c1NCCO2
InChIInChI=1S/C32H35FN2O5/c1-17-23-15-35(30(36)20-8-7-9-21(33)14-20)16-24(23)18(2)27(29(31(37)38)40-32(4,5)6)26(17)22-10-11-25-28(19(22)3)34-12-13-39-25/h7-11,14,29,34H,12-13,15-16H2,1-6H3,(H,37,38)/t29-/m0/s1
InChIKeyKVGZPQMVXQQNKU-LJAQVGFWSA-N
MW546.64 g/mol
LogP6.32
Rot. Bonds5

About (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648411) has the molecular formula C32H35FN2O5 and a molecular weight of 546.64 g/mol. Its IUPAC name is (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118648411
Molecular FormulaC32H35FN2O5
Molecular Weight546.64 g/mol
Exact Mass546.25
IUPAC Name(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccc(F)c2)C3)ccc2c1NCCO2
InChIInChI=1S/C32H35FN2O5/c1-17-23-15-35(30(36)20-8-7-9-21(33)14-20)16-24(23)18(2)27(29(31(37)38)40-32(4,5)6)26(17)22-10-11-25-28(19(22)3)34-12-13-39-25/h7-11,14,29,34H,12-13,15-16H2,1-6H3,(H,37,38)/t29-/m0/s1
InChIKeyKVGZPQMVXQQNKU-LJAQVGFWSA-N
XLogP6.32
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648411) is (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cccc(F)c2)C3)ccc2c1NCCO2.
What is the InChIKey of (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KVGZPQMVXQQNKU-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35FN2O5/c1-17-23-15-35(30(36)20-8-7-9-21(33)14-20)16-24(23)18(2)27(29(31(37)38)40-32(4,5)6)26(17)22-10-11-25-28(19(22)3)34-12-13-39-25/h7-11,14,29,34H,12-13,15-16H2,1-6H3,(H,37,38)/t29-/m0/s1.
What are the key properties of (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 546.64 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).