1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C27H40FN3O3 — CID 44599078

IUPAC1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1C[C@H](OCc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C27H40FN3O3/c1-27(2,3)17-25(32)31-18-23(34-19-20-8-10-21(28)11-9-20)16-24(31)26(33)30-13-5-12-29(14-15-30)22-6-4-7-22/h8-11,22-24H,4-7,12-19H2,1-3H3/t23-,24-/m1/s1
InChIKeyGSPCVFMNIXEDER-DNQXCXABSA-N
MW473.63 g/mol
LogP3.83
Rot. Bonds6

About 1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 44599078) has the molecular formula C27H40FN3O3 and a molecular weight of 473.63 g/mol. Its IUPAC name is 1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID44599078
Molecular FormulaC27H40FN3O3
Molecular Weight473.63 g/mol
Exact Mass473.31
IUPAC Name1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1C[C@H](OCc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C27H40FN3O3/c1-27(2,3)17-25(32)31-18-23(34-19-20-8-10-21(28)11-9-20)16-24(31)26(33)30-13-5-12-29(14-15-30)22-6-4-7-22/h8-11,22-24H,4-7,12-19H2,1-3H3/t23-,24-/m1/s1
InChIKeyGSPCVFMNIXEDER-DNQXCXABSA-N
XLogP3.83
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one 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 1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 44599078) is 1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1C[C@H](OCc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1.
What is the InChIKey of 1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is GSPCVFMNIXEDER-DNQXCXABSA-N. The full InChI is InChI=1S/C27H40FN3O3/c1-27(2,3)17-25(32)31-18-23(34-19-20-8-10-21(28)11-9-20)16-24(31)26(33)30-13-5-12-29(14-15-30)22-6-4-7-22/h8-11,22-24H,4-7,12-19H2,1-3H3/t23-,24-/m1/s1.
What are the key properties of 1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 473.63 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 44599078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).