butan-2-one;2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid

C34H43FN2O6 — CID 118622708

IUPACbutan-2-one;2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid
SMILESCCC(C)=O.COCc1ccc2c(c1)CCN(C(=O)C1CC(CC(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIInChI=1S/C30H35FN2O5.C4H8O/c1-30(2)8-6-20-14-22(15-24(31)26(20)30)32-28(36)27-23-5-4-17(16-38-3)10-19(23)7-9-33(27)29(37)21-11-18(12-21)13-25(34)35;1-3-4(2)5/h4-5,10,14-15,18,21,27H,6-9,11-13,16H2,1-3H3,(H,32,36)(H,34,35);3H2,1-2H3/t18?,21?,27-;/m1./s1
InChIKeyOHSLGKDXZUGBLH-QCAKXTQVSA-N
MW594.72 g/mol
LogP5.75
Rot. Bonds8

About butan-2-one;2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid

butan-2-one;2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid (PubChem CID 118622708) has the molecular formula C34H43FN2O6 and a molecular weight of 594.72 g/mol. Its IUPAC name is butan-2-one;2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Namebutan-2-one;2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid
PubChem CID118622708
Molecular FormulaC34H43FN2O6
Molecular Weight594.72 g/mol
Exact Mass594.31
IUPAC Namebutan-2-one;2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid
SMILESCCC(C)=O.COCc1ccc2c(c1)CCN(C(=O)C1CC(CC(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIInChI=1S/C30H35FN2O5.C4H8O/c1-30(2)8-6-20-14-22(15-24(31)26(20)30)32-28(36)27-23-5-4-17(16-38-3)10-19(23)7-9-33(27)29(37)21-11-18(12-21)13-25(34)35;1-3-4(2)5/h4-5,10,14-15,18,21,27H,6-9,11-13,16H2,1-3H3,(H,32,36)(H,34,35);3H2,1-2H3/t18?,21?,27-;/m1./s1
InChIKeyOHSLGKDXZUGBLH-QCAKXTQVSA-N
XLogP5.75
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze butan-2-one;2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid?
The IUPAC name of butan-2-one;2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid (CID 118622708) is butan-2-one;2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid.
What is the SMILES notation for butan-2-one;2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid?
The canonical SMILES for butan-2-one;2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid is CCC(C)=O.COCc1ccc2c(c1)CCN(C(=O)C1CC(CC(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C.
What is the InChIKey of butan-2-one;2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid?
The InChIKey is OHSLGKDXZUGBLH-QCAKXTQVSA-N. The full InChI is InChI=1S/C30H35FN2O5.C4H8O/c1-30(2)8-6-20-14-22(15-24(31)26(20)30)32-28(36)27-23-5-4-17(16-38-3)10-19(23)7-9-33(27)29(37)21-11-18(12-21)13-25(34)35;1-3-4(2)5/h4-5,10,14-15,18,21,27H,6-9,11-13,16H2,1-3H3,(H,32,36)(H,34,35);3H2,1-2H3/t18?,21?,27-;/m1./s1.
What are the key properties of butan-2-one;2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid?
butan-2-one;2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid has a molecular weight of 594.72 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;2-[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid is sourced from PubChem (CID 118622708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).