(4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one

C25H27FN2O3 — CID 51720472

IUPAC(4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
SMILESO=C([C@H]1c2ccccc2C(=O)N(c2ccccc2F)C12CCCCC2)N1CCOCC1
InChIInChI=1S/C25H27FN2O3/c26-20-10-4-5-11-21(20)28-23(29)19-9-3-2-8-18(19)22(25(28)12-6-1-7-13-25)24(30)27-14-16-31-17-15-27/h2-5,8-11,22H,1,6-7,12-17H2/t22-/m1/s1
InChIKeyXWDXQSJVWVPRNN-JOCHJYFZSA-N
MW422.50 g/mol
LogP4.13
Rot. Bonds2

About (4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one

(4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one (PubChem CID 51720472) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is (4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name(4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
PubChem CID51720472
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name(4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
SMILESO=C([C@H]1c2ccccc2C(=O)N(c2ccccc2F)C12CCCCC2)N1CCOCC1
InChIInChI=1S/C25H27FN2O3/c26-20-10-4-5-11-21(20)28-23(29)19-9-3-2-8-18(19)22(25(28)12-6-1-7-13-25)24(30)27-14-16-31-17-15-27/h2-5,8-11,22H,1,6-7,12-17H2/t22-/m1/s1
InChIKeyXWDXQSJVWVPRNN-JOCHJYFZSA-N
XLogP4.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one with MolForge

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Related Compounds

2-(2-fluorophenyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
CID 45496169
(4R)-4-(morpholine-4-carbonyl)-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-1-one
CID 51721184
N-cyclopropyl-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 45495284
(4R)-2-[(2R)-butan-2-yl]-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-1-one
CID 95388684
2-(2-fluorophenyl)-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 45493003
(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
(4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
CID 29131120
2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
CID 71753535
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
(4S)-2-butyl-4-(3-oxopiperazine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
CID 95392126

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
The IUPAC name of (4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one (CID 51720472) is (4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one.
What is the SMILES notation for (4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
The canonical SMILES for (4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one is O=C([C@H]1c2ccccc2C(=O)N(c2ccccc2F)C12CCCCC2)N1CCOCC1.
What is the InChIKey of (4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
The InChIKey is XWDXQSJVWVPRNN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27FN2O3/c26-20-10-4-5-11-21(20)28-23(29)19-9-3-2-8-18(19)22(25(28)12-6-1-7-13-25)24(30)27-14-16-31-17-15-27/h2-5,8-11,22H,1,6-7,12-17H2/t22-/m1/s1.
What are the key properties of (4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
(4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one has a molecular weight of 422.50 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 51720472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).