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

C25H27FN2O2 — CID 45496169

IUPAC2-(2-fluorophenyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
SMILESO=C(C1c2ccccc2C(=O)N(c2ccccc2F)C12CCCCC2)N1CCCC1
InChIInChI=1S/C25H27FN2O2/c26-20-12-4-5-13-21(20)28-23(29)19-11-3-2-10-18(19)22(24(30)27-16-8-9-17-27)25(28)14-6-1-7-15-25/h2-5,10-13,22H,1,6-9,14-17H2
InChIKeyYTQVZVXJVXCBJM-UHFFFAOYSA-N
MW406.50 g/mol
LogP4.89
Rot. Bonds2

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

2-(2-fluorophenyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one (PubChem CID 45496169) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name2-(2-fluorophenyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
PubChem CID45496169
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Name2-(2-fluorophenyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
SMILESO=C(C1c2ccccc2C(=O)N(c2ccccc2F)C12CCCCC2)N1CCCC1
InChIInChI=1S/C25H27FN2O2/c26-20-12-4-5-13-21(20)28-23(29)19-11-3-2-10-18(19)22(24(30)27-16-8-9-17-27)25(28)14-6-1-7-15-25/h2-5,10-13,22H,1,6-9,14-17H2
InChIKeyYTQVZVXJVXCBJM-UHFFFAOYSA-N
XLogP4.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
CID 51720472
N-cyclopropyl-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 45495284
methyl 2-[[(4S)-2-(2-fluorophenyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
CID 51718770
2-(2-fluorophenyl)-1-oxo-N-(pyridin-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 45493003
(4R)-4-(morpholine-4-carbonyl)-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-1-one
CID 51721184
(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
(4R)-2-[(2R)-butan-2-yl]-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-1-one
CID 95388684
N-(2-methylpropyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 42653199
(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 2-(2-fluorophenyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
The IUPAC name of 2-(2-fluorophenyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one (CID 45496169) is 2-(2-fluorophenyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one.
What is the SMILES notation for 2-(2-fluorophenyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
The canonical SMILES for 2-(2-fluorophenyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one is O=C(C1c2ccccc2C(=O)N(c2ccccc2F)C12CCCCC2)N1CCCC1.
What is the InChIKey of 2-(2-fluorophenyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
The InChIKey is YTQVZVXJVXCBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2/c26-20-12-4-5-13-21(20)28-23(29)19-11-3-2-10-18(19)22(24(30)27-16-8-9-17-27)25(28)14-6-1-7-15-25/h2-5,10-13,22H,1,6-9,14-17H2.
What are the key properties of 2-(2-fluorophenyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one?
2-(2-fluorophenyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one has a molecular weight of 406.50 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 45496169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).