1-cyclopentyl-6-fluoro-3,4-dihydro-1H-isochromen-4-ol;(1R)-6-fluoro-1-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-4-ol;methane

C29H41F2NO4 — CID 159544914

IUPAC1-cyclopentyl-6-fluoro-3,4-dihydro-1H-isochromen-4-ol;(1R)-6-fluoro-1-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-4-ol;methane
SMILESC.C.OC1COC(C2CCCC2)c2ccc(F)cc21.OC1CO[C@@H]([C@@H]2CCCN2)c2ccc(F)cc21
InChIInChI=1S/C14H17FO2.C13H16FNO2.2CH4/c15-10-5-6-11-12(7-10)13(16)8-17-14(11)9-3-1-2-4-9;14-8-3-4-9-10(6-8)12(16)7-17-13(9)11-2-1-5-15-11;;/h5-7,9,13-14,16H,1-4,8H2;3-4,6,11-13,15-16H,1-2,5,7H2;2*1H4/t;11-,12?,13+;;/m.0../s1
InChIKeyMERGSMYVECBJNV-XXNLKLDXSA-N
MW505.65 g/mol
LogP6.08
Rot. Bonds2

About 1-cyclopentyl-6-fluoro-3,4-dihydro-1H-isochromen-4-ol;(1R)-6-fluoro-1-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-4-ol;methane

1-cyclopentyl-6-fluoro-3,4-dihydro-1H-isochromen-4-ol;(1R)-6-fluoro-1-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-4-ol;methane (PubChem CID 159544914) has the molecular formula C29H41F2NO4 and a molecular weight of 505.65 g/mol. Its IUPAC name is 1-cyclopentyl-6-fluoro-3,4-dihydro-1H-isochromen-4-ol;(1R)-6-fluoro-1-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-4-ol;methane.

Molecular Properties

Compound Name1-cyclopentyl-6-fluoro-3,4-dihydro-1H-isochromen-4-ol;(1R)-6-fluoro-1-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-4-ol;methane
PubChem CID159544914
Molecular FormulaC29H41F2NO4
Molecular Weight505.65 g/mol
Exact Mass505.30
IUPAC Name1-cyclopentyl-6-fluoro-3,4-dihydro-1H-isochromen-4-ol;(1R)-6-fluoro-1-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-4-ol;methane
SMILESC.C.OC1COC(C2CCCC2)c2ccc(F)cc21.OC1CO[C@@H]([C@@H]2CCCN2)c2ccc(F)cc21
InChIInChI=1S/C14H17FO2.C13H16FNO2.2CH4/c15-10-5-6-11-12(7-10)13(16)8-17-14(11)9-3-1-2-4-9;14-8-3-4-9-10(6-8)12(16)7-17-13(9)11-2-1-5-15-11;;/h5-7,9,13-14,16H,1-4,8H2;3-4,6,11-13,15-16H,1-2,5,7H2;2*1H4/t;11-,12?,13+;;/m.0../s1
InChIKeyMERGSMYVECBJNV-XXNLKLDXSA-N
XLogP6.08
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-cyclopentyl-6-fluoro-3,4-dihydro-1H-isochromen-4-ol;(1R)-6-fluoro-1-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-4-ol;methane 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-cyclopentyl-6-fluoro-3,4-dihydro-1H-isochromen-4-ol;(1R)-6-fluoro-1-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-4-ol;methane?
The IUPAC name of 1-cyclopentyl-6-fluoro-3,4-dihydro-1H-isochromen-4-ol;(1R)-6-fluoro-1-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-4-ol;methane (CID 159544914) is 1-cyclopentyl-6-fluoro-3,4-dihydro-1H-isochromen-4-ol;(1R)-6-fluoro-1-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-4-ol;methane.
What is the SMILES notation for 1-cyclopentyl-6-fluoro-3,4-dihydro-1H-isochromen-4-ol;(1R)-6-fluoro-1-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-4-ol;methane?
The canonical SMILES for 1-cyclopentyl-6-fluoro-3,4-dihydro-1H-isochromen-4-ol;(1R)-6-fluoro-1-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-4-ol;methane is C.C.OC1COC(C2CCCC2)c2ccc(F)cc21.OC1CO[C@@H]([C@@H]2CCCN2)c2ccc(F)cc21.
What is the InChIKey of 1-cyclopentyl-6-fluoro-3,4-dihydro-1H-isochromen-4-ol;(1R)-6-fluoro-1-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-4-ol;methane?
The InChIKey is MERGSMYVECBJNV-XXNLKLDXSA-N. The full InChI is InChI=1S/C14H17FO2.C13H16FNO2.2CH4/c15-10-5-6-11-12(7-10)13(16)8-17-14(11)9-3-1-2-4-9;14-8-3-4-9-10(6-8)12(16)7-17-13(9)11-2-1-5-15-11;;/h5-7,9,13-14,16H,1-4,8H2;3-4,6,11-13,15-16H,1-2,5,7H2;2*1H4/t;11-,12?,13+;;/m.0../s1.
What are the key properties of 1-cyclopentyl-6-fluoro-3,4-dihydro-1H-isochromen-4-ol;(1R)-6-fluoro-1-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-4-ol;methane?
1-cyclopentyl-6-fluoro-3,4-dihydro-1H-isochromen-4-ol;(1R)-6-fluoro-1-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-4-ol;methane has a molecular weight of 505.65 g/mol, XLogP of 6.08, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-6-fluoro-3,4-dihydro-1H-isochromen-4-ol;(1R)-6-fluoro-1-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromen-4-ol;methane is sourced from PubChem (CID 159544914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).