(1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine

C25H32FNO3 — CID 143950414

IUPAC(1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine
SMILESC#Cc1ccc(O[C@H]2c3cc(O)cc(O)c3CC2C)c(F)c1.CCCCC(N)CC
InChIInChI=1S/C18H15FO3.C7H17N/c1-3-11-4-5-17(15(19)7-11)22-18-10(2)6-13-14(18)8-12(20)9-16(13)21;1-3-5-6-7(8)4-2/h1,4-5,7-10,18,20-21H,6H2,2H3;7H,3-6,8H2,1-2H3/t10?,18-;/m1./s1
InChIKeyKUOHSWIYTXJHRV-SEWWGJLFSA-N
MW413.53 g/mol
LogP5.44
Rot. Bonds6

About (1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine

(1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine (PubChem CID 143950414) has the molecular formula C25H32FNO3 and a molecular weight of 413.53 g/mol. Its IUPAC name is (1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine.

Molecular Properties

Compound Name(1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine
PubChem CID143950414
Molecular FormulaC25H32FNO3
Molecular Weight413.53 g/mol
Exact Mass413.24
IUPAC Name(1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine
SMILESC#Cc1ccc(O[C@H]2c3cc(O)cc(O)c3CC2C)c(F)c1.CCCCC(N)CC
InChIInChI=1S/C18H15FO3.C7H17N/c1-3-11-4-5-17(15(19)7-11)22-18-10(2)6-13-14(18)8-12(20)9-16(13)21;1-3-5-6-7(8)4-2/h1,4-5,7-10,18,20-21H,6H2,2H3;7H,3-6,8H2,1-2H3/t10?,18-;/m1./s1
InChIKeyKUOHSWIYTXJHRV-SEWWGJLFSA-N
XLogP5.44
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine with MolForge

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Related Compounds

ethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine
CID 143950504
butane;(1R)-1-[3-(dimethylamino)phenoxy]-2-methyl-2,3-dihydro-1H-indene-4,6-diol;prop-1-ene
CID 143950786
6-(2,4-difluorophenoxy)hexan-3-amine
CID 106800648
N-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine
CID 143950852
(2R)-1-(2-tert-butyl-4-ethylphenoxy)-2-methyl-2,3-dihydro-1H-indene;hexan-3-amine
CID 143950943
2-(2-ethylhexoxy)-6-ethynylnaphthalene
CID 102147077
1-(difluoromethoxy)-4-ethynyl-2-fluorobenzene
CID 19690533
4-ethynyl-1,2-di(nonoxy)benzene
CID 15534924
1-[(2R)-2-ethylhexoxy]-4-ethynyl-2-methoxybenzene
CID 175893190
2-amino-N-(3-ethynylphenyl)hexanamide
CID 60852206
3-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 81463484
3-fluoro-4-nonoxybenzonitrile
CID 107670423

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine?
The IUPAC name of (1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine (CID 143950414) is (1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine.
What is the SMILES notation for (1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine?
The canonical SMILES for (1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine is C#Cc1ccc(O[C@H]2c3cc(O)cc(O)c3CC2C)c(F)c1.CCCCC(N)CC.
What is the InChIKey of (1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine?
The InChIKey is KUOHSWIYTXJHRV-SEWWGJLFSA-N. The full InChI is InChI=1S/C18H15FO3.C7H17N/c1-3-11-4-5-17(15(19)7-11)22-18-10(2)6-13-14(18)8-12(20)9-16(13)21;1-3-5-6-7(8)4-2/h1,4-5,7-10,18,20-21H,6H2,2H3;7H,3-6,8H2,1-2H3/t10?,18-;/m1./s1.
What are the key properties of (1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine?
(1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine has a molecular weight of 413.53 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine is sourced from PubChem (CID 143950414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).