(2R,3S)-2,3-dihydroxy-3-[6-[5-methyl-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]propanamide

C23H20F3N3O4 — CID 118158995

IUPAC(2R,3S)-2,3-dihydroxy-3-[6-[5-methyl-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]propanamide
SMILESCN1Cc2cc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)ccc2Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C23H20F3N3O4/c1-29-11-13-9-12(15-3-2-4-16(28-15)20(30)21(31)22(27)32)5-7-18(13)33-19-8-6-14(10-17(19)29)23(24,25)26/h2-10,20-21,30-31H,11H2,1H3,(H2,27,32)/t20-,21+/m0/s1
InChIKeyVOQXWCFJBYADIQ-LEWJYISDSA-N
MW459.42 g/mol
LogP3.39
Rot. Bonds4

About (2R,3S)-2,3-dihydroxy-3-[6-[5-methyl-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]propanamide

(2R,3S)-2,3-dihydroxy-3-[6-[5-methyl-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]propanamide (PubChem CID 118158995) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is (2R,3S)-2,3-dihydroxy-3-[6-[5-methyl-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2R,3S)-2,3-dihydroxy-3-[6-[5-methyl-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]propanamide
PubChem CID118158995
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name(2R,3S)-2,3-dihydroxy-3-[6-[5-methyl-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]propanamide
SMILESCN1Cc2cc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)ccc2Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C23H20F3N3O4/c1-29-11-13-9-12(15-3-2-4-16(28-15)20(30)21(31)22(27)32)5-7-18(13)33-19-8-6-14(10-17(19)29)23(24,25)26/h2-10,20-21,30-31H,11H2,1H3,(H2,27,32)/t20-,21+/m0/s1
InChIKeyVOQXWCFJBYADIQ-LEWJYISDSA-N
XLogP3.39
TPSA108.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-dihydroxy-3-[6-[5-methyl-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]propanamide?
The IUPAC name of (2R,3S)-2,3-dihydroxy-3-[6-[5-methyl-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]propanamide (CID 118158995) is (2R,3S)-2,3-dihydroxy-3-[6-[5-methyl-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2R,3S)-2,3-dihydroxy-3-[6-[5-methyl-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]propanamide?
The canonical SMILES for (2R,3S)-2,3-dihydroxy-3-[6-[5-methyl-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]propanamide is CN1Cc2cc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)ccc2Oc2ccc(C(F)(F)F)cc21.
What is the InChIKey of (2R,3S)-2,3-dihydroxy-3-[6-[5-methyl-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]propanamide?
The InChIKey is VOQXWCFJBYADIQ-LEWJYISDSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-29-11-13-9-12(15-3-2-4-16(28-15)20(30)21(31)22(27)32)5-7-18(13)33-19-8-6-14(10-17(19)29)23(24,25)26/h2-10,20-21,30-31H,11H2,1H3,(H2,27,32)/t20-,21+/m0/s1.
What are the key properties of (2R,3S)-2,3-dihydroxy-3-[6-[5-methyl-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]propanamide?
(2R,3S)-2,3-dihydroxy-3-[6-[5-methyl-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]propanamide has a molecular weight of 459.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-dihydroxy-3-[6-[5-methyl-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 118158995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).