(4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol

C19H22F2N2O3 — CID 58909469

IUPAC(4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(O)cc21
InChIInChI=1S/C19H22F2N2O3/c20-12-5-11(6-13(21)8-12)7-16(22)18(25)10-23-17-3-4-26-19-2-1-14(24)9-15(17)19/h1-2,5-6,8-9,16-18,23-25H,3-4,7,10,22H2/t16-,17-,18+/m0/s1
InChIKeyFSCOZRTUWPQXMR-OKZBNKHCSA-N
MW364.39 g/mol
LogP2.01
Rot. Bonds6

About (4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol

(4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol (PubChem CID 58909469) has the molecular formula C19H22F2N2O3 and a molecular weight of 364.39 g/mol. Its IUPAC name is (4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

Compound Name(4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol
PubChem CID58909469
Molecular FormulaC19H22F2N2O3
Molecular Weight364.39 g/mol
Exact Mass364.16
IUPAC Name(4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(O)cc21
InChIInChI=1S/C19H22F2N2O3/c20-12-5-11(6-13(21)8-12)7-16(22)18(25)10-23-17-3-4-26-19-2-1-14(24)9-15(17)19/h1-2,5-6,8-9,16-18,23-25H,3-4,7,10,22H2/t16-,17-,18+/m0/s1
InChIKeyFSCOZRTUWPQXMR-OKZBNKHCSA-N
XLogP2.01
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol?
The IUPAC name of (4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol (CID 58909469) is (4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol.
What is the SMILES notation for (4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol?
The canonical SMILES for (4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol is N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(O)cc21.
What is the InChIKey of (4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is FSCOZRTUWPQXMR-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H22F2N2O3/c20-12-5-11(6-13(21)8-12)7-16(22)18(25)10-23-17-3-4-26-19-2-1-14(24)9-15(17)19/h1-2,5-6,8-9,16-18,23-25H,3-4,7,10,22H2/t16-,17-,18+/m0/s1.
What are the key properties of (4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol?
(4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 364.39 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 58909469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).