acetonitrile;[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

C32H38FN3O5 — CID 118622764

IUPACacetonitrile;[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
SMILESCC#N.COCc1ccc2c(c1)CCN(C(=O)C1CC(OC(C)=O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIInChI=1S/C30H35FN2O5.C2H3N/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;1-2-3/h5-6,11-12,15,21,23,27H,7-10,13-14,16H2,1-4H3,(H,32,35);1H3/t21?,23?,27-;/m1./s1
InChIKeyDFNZTZNXNUWTOG-RTDYCMQZSA-N
MW563.67 g/mol
LogP5.13
Rot. Bonds6

About acetonitrile;[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

acetonitrile;[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 118622764) has the molecular formula C32H38FN3O5 and a molecular weight of 563.67 g/mol. Its IUPAC name is acetonitrile;[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 Nameacetonitrile;[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 CID118622764
Molecular FormulaC32H38FN3O5
Molecular Weight563.67 g/mol
Exact Mass563.28
IUPAC Nameacetonitrile;[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
SMILESCC#N.COCc1ccc2c(c1)CCN(C(=O)C1CC(OC(C)=O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIInChI=1S/C30H35FN2O5.C2H3N/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;1-2-3/h5-6,11-12,15,21,23,27H,7-10,13-14,16H2,1-4H3,(H,32,35);1H3/t21?,23?,27-;/m1./s1
InChIKeyDFNZTZNXNUWTOG-RTDYCMQZSA-N
XLogP5.13
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze acetonitrile;[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetonitrile;[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 acetonitrile;[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 118622764) is acetonitrile;[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 acetonitrile;[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 acetonitrile;[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 CC#N.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 acetonitrile;[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 DFNZTZNXNUWTOG-RTDYCMQZSA-N. The full InChI is InChI=1S/C30H35FN2O5.C2H3N/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;1-2-3/h5-6,11-12,15,21,23,27H,7-10,13-14,16H2,1-4H3,(H,32,35);1H3/t21?,23?,27-;/m1./s1.
What are the key properties of acetonitrile;[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?
acetonitrile;[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 563.67 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;[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 118622764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).