cis-(1S,2R)-2-[(4R)-6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclopentane]-1-carbonyl]cyclohexane-1-carboxylic acid

C22H28FNO3 — CID 2016529

IUPACcis-(1S,2R)-2-[(4R)-6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclopentane]-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1CC2(CCCC2)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c2ccc(F)cc21
InChIInChI=1S/C22H28FNO3/c1-14-13-22(10-4-5-11-22)24(19-9-8-15(23)12-18(14)19)20(25)16-6-2-3-7-17(16)21(26)27/h8-9,12,14,16-17H,2-7,10-11,13H2,1H3,(H,26,27)/t14-,16-,17+/m1/s1
InChIKeyZBFHHOBCNYPJSM-OIISXLGYSA-N
MW373.47 g/mol
LogP4.87
Rot. Bonds2

About cis-(1S,2R)-2-[(4R)-6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclopentane]-1-carbonyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(4R)-6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclopentane]-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 2016529) has the molecular formula C22H28FNO3 and a molecular weight of 373.47 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4R)-6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclopentane]-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4R)-6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclopentane]-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID2016529
Molecular FormulaC22H28FNO3
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC Namecis-(1S,2R)-2-[(4R)-6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclopentane]-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1CC2(CCCC2)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c2ccc(F)cc21
InChIInChI=1S/C22H28FNO3/c1-14-13-22(10-4-5-11-22)24(19-9-8-15(23)12-18(14)19)20(25)16-6-2-3-7-17(16)21(26)27/h8-9,12,14,16-17H,2-7,10-11,13H2,1H3,(H,26,27)/t14-,16-,17+/m1/s1
InChIKeyZBFHHOBCNYPJSM-OIISXLGYSA-N
XLogP4.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze cis-(1S,2R)-2-[(4R)-6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclopentane]-1-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

ethyl 2-(6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)acetate
CID 101138357
2-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cycloheptane]-1-yl)ethanone
CID 10688494
3-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclohexane]-1-yl)propan-1-one
CID 101207086
trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 24722440
trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 873868
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 2886463
cis-(1R,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 873866
2-(5-fluoro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 82782977
1-(6-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 91670616
cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 2725092
methyl (2R)-2-[(4R)-6-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-3-methylbutanoate
CID 125044410
2-(5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 81008472

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4R)-6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclopentane]-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(4R)-6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclopentane]-1-carbonyl]cyclohexane-1-carboxylic acid (CID 2016529) is cis-(1S,2R)-2-[(4R)-6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclopentane]-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(4R)-6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclopentane]-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(4R)-6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclopentane]-1-carbonyl]cyclohexane-1-carboxylic acid is C[C@@H]1CC2(CCCC2)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c2ccc(F)cc21.
What is the InChIKey of cis-(1S,2R)-2-[(4R)-6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclopentane]-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZBFHHOBCNYPJSM-OIISXLGYSA-N. The full InChI is InChI=1S/C22H28FNO3/c1-14-13-22(10-4-5-11-22)24(19-9-8-15(23)12-18(14)19)20(25)16-6-2-3-7-17(16)21(26)27/h8-9,12,14,16-17H,2-7,10-11,13H2,1H3,(H,26,27)/t14-,16-,17+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(4R)-6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclopentane]-1-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(4R)-6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclopentane]-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 373.47 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(4R)-6-fluoro-4-methylspiro[3,4-dihydroquinoline-2,1'-cyclopentane]-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2016529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).