(2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide

C20H20F2N4O5 — CID 146558397

IUPAC(2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide
SMILESC[C@@H]1CCO[C@H]2Cn3cc(/C(=N\O)C(=O)NCc4ccc(F)cc4F)c(O)c3C(=O)N12
InChIInChI=1S/C20H20F2N4O5/c1-10-4-5-31-15-9-25-8-13(18(27)17(25)20(29)26(10)15)16(24-30)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27,30H,4-5,7,9H2,1H3,(H,23,28)/b24-16+/t10-,15+/m1/s1
InChIKeyBKCROOGUYMPPTA-AQTRXGJESA-N
MW434.40 g/mol
LogP1.56
Rot. Bonds4

About (2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide

(2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide (PubChem CID 146558397) has the molecular formula C20H20F2N4O5 and a molecular weight of 434.40 g/mol. Its IUPAC name is (2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide.

Molecular Properties

Compound Name(2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide
PubChem CID146558397
Molecular FormulaC20H20F2N4O5
Molecular Weight434.40 g/mol
Exact Mass434.14
IUPAC Name(2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide
SMILESC[C@@H]1CCO[C@H]2Cn3cc(/C(=N\O)C(=O)NCc4ccc(F)cc4F)c(O)c3C(=O)N12
InChIInChI=1S/C20H20F2N4O5/c1-10-4-5-31-15-9-25-8-13(18(27)17(25)20(29)26(10)15)16(24-30)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27,30H,4-5,7,9H2,1H3,(H,23,28)/b24-16+/t10-,15+/m1/s1
InChIKeyBKCROOGUYMPPTA-AQTRXGJESA-N
XLogP1.56
TPSA116.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 176520150
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide sodium salt
CID 67179015
(3S,7R)-7-deuterio-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71471319
(7R)-N-[(2,4-difluorophenyl)methyl]-11-ethoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 144892111
carbon dioxide;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 158392048
(3S,7R)-2,2,7-trideuterio-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71471431
(3S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596574
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-(hydroxymethoxy)-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 70928884
(3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(2-methylpropyl)-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713675
(1S,11R,13S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-14-methyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328406
12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-methyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 76735758
(1S,13S,14R,15S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-14,15-dimethyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 130206899

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide?
The IUPAC name of (2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide (CID 146558397) is (2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide.
What is the SMILES notation for (2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide?
The canonical SMILES for (2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide is C[C@@H]1CCO[C@H]2Cn3cc(/C(=N\O)C(=O)NCc4ccc(F)cc4F)c(O)c3C(=O)N12.
What is the InChIKey of (2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide?
The InChIKey is BKCROOGUYMPPTA-AQTRXGJESA-N. The full InChI is InChI=1S/C20H20F2N4O5/c1-10-4-5-31-15-9-25-8-13(18(27)17(25)20(29)26(10)15)16(24-30)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27,30H,4-5,7,9H2,1H3,(H,23,28)/b24-16+/t10-,15+/m1/s1.
What are the key properties of (2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide?
(2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide has a molecular weight of 434.40 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide is sourced from PubChem (CID 146558397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).