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

C30H35FN2O5 — CID 118622765

IUPAC[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl] acetate
SMILESCOCc1ccc2c(c1)CCN(C(=O)C1CC(OC(C)=O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIInChI=1S/C30H35FN2O5/c1-17(34)38-23-13-21(14-23)29(36)33-10-8-19-11-18(16-37-4)5-6-24(19)27(33)28(35)32-22-12-20-7-9-30(2,3)26(20)25(31)15-22/h5-6,11-12,15,21,23,27H,7-10,13-14,16H2,1-4H3,(H,32,35)/t21?,23?,27-/m1/s1
InChIKeyIMWOGLLYSNGESW-AISLOGHRSA-N
MW522.62 g/mol
LogP4.60
Rot. Bonds6

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

[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl] acetate (PubChem CID 118622765) has the molecular formula C30H35FN2O5 and a molecular weight of 522.62 g/mol. Its IUPAC name is [3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl] acetate.

Molecular Properties

Compound Name[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl] acetate
PubChem CID118622765
Molecular FormulaC30H35FN2O5
Molecular Weight522.62 g/mol
Exact Mass522.25
IUPAC Name[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl] acetate
SMILESCOCc1ccc2c(c1)CCN(C(=O)C1CC(OC(C)=O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIInChI=1S/C30H35FN2O5/c1-17(34)38-23-13-21(14-23)29(36)33-10-8-19-11-18(16-37-4)5-6-24(19)27(33)28(35)32-22-12-20-7-9-30(2,3)26(20)25(31)15-22/h5-6,11-12,15,21,23,27H,7-10,13-14,16H2,1-4H3,(H,32,35)/t21?,23?,27-/m1/s1
InChIKeyIMWOGLLYSNGESW-AISLOGHRSA-N
XLogP4.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl] acetate?
The IUPAC name of [3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl] acetate (CID 118622765) is [3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl] acetate.
What is the SMILES notation for [3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl] acetate?
The canonical SMILES for [3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl] acetate is COCc1ccc2c(c1)CCN(C(=O)C1CC(OC(C)=O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C.
What is the InChIKey of [3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl] acetate?
The InChIKey is IMWOGLLYSNGESW-AISLOGHRSA-N. The full InChI is InChI=1S/C30H35FN2O5/c1-17(34)38-23-13-21(14-23)29(36)33-10-8-19-11-18(16-37-4)5-6-24(19)27(33)28(35)32-22-12-20-7-9-30(2,3)26(20)25(31)15-22/h5-6,11-12,15,21,23,27H,7-10,13-14,16H2,1-4H3,(H,32,35)/t21?,23?,27-/m1/s1.
What are the key properties of [3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl] acetate?
[3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl] acetate has a molecular weight of 522.62 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R)-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl] acetate is sourced from PubChem (CID 118622765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).