(1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C31H32BrF2N5O5 — CID 175598465

IUPAC(1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCn1nnc(COc2ccc(Br)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)C2CCCC[C@H]2C(=O)O)CC3)c1C(F)F
InChIInChI=1S/C31H32BrF2N5O5/c1-37-27(28(33)34)23(35-36-37)16-44-25-11-10-22(32)21-12-13-39(30(41)19-8-4-5-9-20(19)31(42)43)24(26(21)25)15-38-14-17-6-2-3-7-18(17)29(38)40/h2-3,6-7,10-11,19-20,24,28H,4-5,8-9,12-16H2,1H3,(H,42,43)/t19?,20-,24-/m1/s1
InChIKeyBKEZTYARTCWUCZ-ALRZPZFWSA-N
MW672.53 g/mol
LogP5.07
Rot. Bonds8

About (1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

(1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 175598465) has the molecular formula C31H32BrF2N5O5 and a molecular weight of 672.53 g/mol. Its IUPAC name is (1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID175598465
Molecular FormulaC31H32BrF2N5O5
Molecular Weight672.53 g/mol
Exact Mass671.16
IUPAC Name(1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCn1nnc(COc2ccc(Br)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)C2CCCC[C@H]2C(=O)O)CC3)c1C(F)F
InChIInChI=1S/C31H32BrF2N5O5/c1-37-27(28(33)34)23(35-36-37)16-44-25-11-10-22(32)21-12-13-39(30(41)19-8-4-5-9-20(19)31(42)43)24(26(21)25)15-38-14-17-6-2-3-7-18(17)29(38)40/h2-3,6-7,10-11,19-20,24,28H,4-5,8-9,12-16H2,1H3,(H,42,43)/t19?,20-,24-/m1/s1
InChIKeyBKEZTYARTCWUCZ-ALRZPZFWSA-N
XLogP5.07
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 175598465) is (1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is Cn1nnc(COc2ccc(Br)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)C2CCCC[C@H]2C(=O)O)CC3)c1C(F)F.
What is the InChIKey of (1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is BKEZTYARTCWUCZ-ALRZPZFWSA-N. The full InChI is InChI=1S/C31H32BrF2N5O5/c1-37-27(28(33)34)23(35-36-37)16-44-25-11-10-22(32)21-12-13-39(30(41)19-8-4-5-9-20(19)31(42)43)24(26(21)25)15-38-14-17-6-2-3-7-18(17)29(38)40/h2-3,6-7,10-11,19-20,24,28H,4-5,8-9,12-16H2,1H3,(H,42,43)/t19?,20-,24-/m1/s1.
What are the key properties of (1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
(1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 672.53 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175598465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).