(3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide

C20H23FN2O3 — CID 58632202

IUPAC(3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
SMILESCC1(C)Oc2ccc(C(N)=O)cc2[C@H](NCCc2ccccc2F)[C@H]1O
InChIInChI=1S/C20H23FN2O3/c1-20(2)18(24)17(23-10-9-12-5-3-4-6-15(12)21)14-11-13(19(22)25)7-8-16(14)26-20/h3-8,11,17-18,23-24H,9-10H2,1-2H3,(H2,22,25)/t17-,18+/m0/s1
InChIKeyYJJCOKQRLGJXGJ-ZWKOTPCHSA-N
MW358.41 g/mol
LogP2.33
Rot. Bonds5

About (3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide

(3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide (PubChem CID 58632202) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is (3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
PubChem CID58632202
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name(3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
SMILESCC1(C)Oc2ccc(C(N)=O)cc2[C@H](NCCc2ccccc2F)[C@H]1O
InChIInChI=1S/C20H23FN2O3/c1-20(2)18(24)17(23-10-9-12-5-3-4-6-15(12)21)14-11-13(19(22)25)7-8-16(14)26-20/h3-8,11,17-18,23-24H,9-10H2,1-2H3,(H2,22,25)/t17-,18+/m0/s1
InChIKeyYJJCOKQRLGJXGJ-ZWKOTPCHSA-N
XLogP2.33
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?
The IUPAC name of (3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide (CID 58632202) is (3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide.
What is the SMILES notation for (3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?
The canonical SMILES for (3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide is CC1(C)Oc2ccc(C(N)=O)cc2[C@H](NCCc2ccccc2F)[C@H]1O.
What is the InChIKey of (3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?
The InChIKey is YJJCOKQRLGJXGJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-20(2)18(24)17(23-10-9-12-5-3-4-6-15(12)21)14-11-13(19(22)25)7-8-16(14)26-20/h3-8,11,17-18,23-24H,9-10H2,1-2H3,(H2,22,25)/t17-,18+/m0/s1.
What are the key properties of (3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?
(3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide has a molecular weight of 358.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide is sourced from PubChem (CID 58632202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).