(3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol

C21H27FN2O2 — CID 11749774

IUPAC(3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCN(C)c1ccc2c(c1)OC(C)(C)[C@H](O)[C@H]2NCCc1ccc(F)cc1
InChIInChI=1S/C21H27FN2O2/c1-21(2)20(25)19(23-12-11-14-5-7-15(22)8-6-14)17-10-9-16(24(3)4)13-18(17)26-21/h5-10,13,19-20,23,25H,11-12H2,1-4H3/t19-,20+/m0/s1
InChIKeyCAZPPJZHSDSOJJ-VQTJNVASSA-N
MW358.46 g/mol
LogP3.30
Rot. Bonds5

About (3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol

(3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol (PubChem CID 11749774) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is (3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol
PubChem CID11749774
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Name(3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCN(C)c1ccc2c(c1)OC(C)(C)[C@H](O)[C@H]2NCCc1ccc(F)cc1
InChIInChI=1S/C21H27FN2O2/c1-21(2)20(25)19(23-12-11-14-5-7-15(22)8-6-14)17-10-9-16(24(3)4)13-18(17)26-21/h5-10,13,19-20,23,25H,11-12H2,1-4H3/t19-,20+/m0/s1
InChIKeyCAZPPJZHSDSOJJ-VQTJNVASSA-N
XLogP3.30
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The IUPAC name of (3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol (CID 11749774) is (3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol is CN(C)c1ccc2c(c1)OC(C)(C)[C@H](O)[C@H]2NCCc1ccc(F)cc1.
What is the InChIKey of (3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The InChIKey is CAZPPJZHSDSOJJ-VQTJNVASSA-N. The full InChI is InChI=1S/C21H27FN2O2/c1-21(2)20(25)19(23-12-11-14-5-7-15(22)8-6-14)17-10-9-16(24(3)4)13-18(17)26-21/h5-10,13,19-20,23,25H,11-12H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of (3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol?
(3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol has a molecular weight of 358.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 11749774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).