N-[13-[(2,4-difluorophenyl)methylcarbamoyl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]ethanimine oxide

C21H20F2N4O5 — CID 163840669

IUPACN-[13-[(2,4-difluorophenyl)methylcarbamoyl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]ethanimine oxide
SMILESC/C=[N+](/[O-])c1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)CC1OCCCN1C2=O
InChIInChI=1S/C21H20F2N4O5/c1-2-27(31)17-18-21(30)26-6-3-7-32-16(26)11-25(18)10-14(19(17)28)20(29)24-9-12-4-5-13(22)8-15(12)23/h2,4-5,8,10,16H,3,6-7,9,11H2,1H3,(H,24,29)/b27-2+
InChIKeyOLRSLUVEXVCHGV-GNVABBSCSA-N
MW446.41 g/mol
LogP1.49
Rot. Bonds4

About N-[13-[(2,4-difluorophenyl)methylcarbamoyl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]ethanimine oxide

N-[13-[(2,4-difluorophenyl)methylcarbamoyl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]ethanimine oxide (PubChem CID 163840669) has the molecular formula C21H20F2N4O5 and a molecular weight of 446.41 g/mol. Its IUPAC name is N-[13-[(2,4-difluorophenyl)methylcarbamoyl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]ethanimine oxide.

Molecular Properties

Compound NameN-[13-[(2,4-difluorophenyl)methylcarbamoyl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]ethanimine oxide
PubChem CID163840669
Molecular FormulaC21H20F2N4O5
Molecular Weight446.41 g/mol
Exact Mass446.14
IUPAC NameN-[13-[(2,4-difluorophenyl)methylcarbamoyl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]ethanimine oxide
SMILESC/C=[N+](/[O-])c1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)CC1OCCCN1C2=O
InChIInChI=1S/C21H20F2N4O5/c1-2-27(31)17-18-21(30)26-6-3-7-32-16(26)11-25(18)10-14(19(17)28)20(29)24-9-12-4-5-13(22)8-15(12)23/h2,4-5,8,10,16H,3,6-7,9,11H2,1H3,(H,24,29)/b27-2+
InChIKeyOLRSLUVEXVCHGV-GNVABBSCSA-N
XLogP1.49
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(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
N-[(4-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 146357717
(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
N-[(3,5-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 146357729
(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
(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596615
(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
(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
(10S,16S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 90287506
(10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
CID 157446817

Frequently Asked Questions

What is the IUPAC name of N-[13-[(2,4-difluorophenyl)methylcarbamoyl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]ethanimine oxide?
The IUPAC name of N-[13-[(2,4-difluorophenyl)methylcarbamoyl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]ethanimine oxide (CID 163840669) is N-[13-[(2,4-difluorophenyl)methylcarbamoyl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]ethanimine oxide.
What is the SMILES notation for N-[13-[(2,4-difluorophenyl)methylcarbamoyl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]ethanimine oxide?
The canonical SMILES for N-[13-[(2,4-difluorophenyl)methylcarbamoyl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]ethanimine oxide is C/C=[N+](/[O-])c1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)CC1OCCCN1C2=O.
What is the InChIKey of N-[13-[(2,4-difluorophenyl)methylcarbamoyl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]ethanimine oxide?
The InChIKey is OLRSLUVEXVCHGV-GNVABBSCSA-N. The full InChI is InChI=1S/C21H20F2N4O5/c1-2-27(31)17-18-21(30)26-6-3-7-32-16(26)11-25(18)10-14(19(17)28)20(29)24-9-12-4-5-13(22)8-15(12)23/h2,4-5,8,10,16H,3,6-7,9,11H2,1H3,(H,24,29)/b27-2+.
What are the key properties of N-[13-[(2,4-difluorophenyl)methylcarbamoyl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]ethanimine oxide?
N-[13-[(2,4-difluorophenyl)methylcarbamoyl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]ethanimine oxide has a molecular weight of 446.41 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[13-[(2,4-difluorophenyl)methylcarbamoyl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]ethanimine oxide is sourced from PubChem (CID 163840669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).