methyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate

C24H25FN2O4 — CID 51718770

IUPACmethyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H]1c2ccccc2C(=O)N(c2ccccc2F)C12CCCCC2
InChIInChI=1S/C24H25FN2O4/c1-31-20(28)15-26-22(29)21-16-9-3-4-10-17(16)23(30)27(19-12-6-5-11-18(19)25)24(21)13-7-2-8-14-24/h3-6,9-12,21H,2,7-8,13-15H2,1H3,(H,26,29)/t21-/m1/s1
InChIKeyRXMBASMJGKSTPA-OAQYLSRUSA-N
MW424.47 g/mol
LogP3.56
Rot. Bonds4

About methyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate

methyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate (PubChem CID 51718770) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is methyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
PubChem CID51718770
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Namemethyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H]1c2ccccc2C(=O)N(c2ccccc2F)C12CCCCC2
InChIInChI=1S/C24H25FN2O4/c1-31-20(28)15-26-22(29)21-16-9-3-4-10-17(16)23(30)27(19-12-6-5-11-18(19)25)24(21)13-7-2-8-14-24/h3-6,9-12,21H,2,7-8,13-15H2,1H3,(H,26,29)/t21-/m1/s1
InChIKeyRXMBASMJGKSTPA-OAQYLSRUSA-N
XLogP3.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate with MolForge

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

Launch Full Analysis

Related Compounds

N-cyclopropyl-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 45495284
2-(2-fluorophenyl)-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 45493003
methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
CID 42651557
methyl 2-[(2-butan-2-yl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl)amino]acetate
CID 71709444
2-(2-fluorophenyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
CID 45496169
(4R)-2-(2-fluorophenyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 51718829
2-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 45370585
(4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
CID 51720472
N-(2-methoxyethyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 45493765
N-(2-methylpropyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 42653199
(4R)-N-(2-methylpropyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 51718203
N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 45495444

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate (CID 51718770) is methyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate is COC(=O)CNC(=O)[C@H]1c2ccccc2C(=O)N(c2ccccc2F)C12CCCCC2.
What is the InChIKey of methyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate?
The InChIKey is RXMBASMJGKSTPA-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-31-20(28)15-26-22(29)21-16-9-3-4-10-17(16)23(30)27(19-12-6-5-11-18(19)25)24(21)13-7-2-8-14-24/h3-6,9-12,21H,2,7-8,13-15H2,1H3,(H,26,29)/t21-/m1/s1.
What are the key properties of methyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate?
methyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate has a molecular weight of 424.47 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate is sourced from PubChem (CID 51718770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).