(3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide

C22H24F2N4O4 — CID 126710894

IUPAC(3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)/C1=C/N2C[C@@H]3N(C[C@H]4CCCN43)C(=O)/C2=C(\O)COC1
InChIInChI=1S/C22H24F2N4O4/c23-15-4-3-13(17(24)6-15)7-25-21(30)14-8-26-10-19-27-5-1-2-16(27)9-28(19)22(31)20(26)18(29)12-32-11-14/h3-4,6,8,16,19,29H,1-2,5,7,9-12H2,(H,25,30)/b14-8+,20-18+/t16-,19+/m1/s1
InChIKeyDEYUZJOIMKOCDV-PZGNCSIGSA-N
MW446.45 g/mol
LogP1.21
Rot. Bonds3

About (3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide

(3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide (PubChem CID 126710894) has the molecular formula C22H24F2N4O4 and a molecular weight of 446.45 g/mol. Its IUPAC name is (3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide.

Molecular Properties

Compound Name(3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide
PubChem CID126710894
Molecular FormulaC22H24F2N4O4
Molecular Weight446.45 g/mol
Exact Mass446.18
IUPAC Name(3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)/C1=C/N2C[C@@H]3N(C[C@H]4CCCN43)C(=O)/C2=C(\O)COC1
InChIInChI=1S/C22H24F2N4O4/c23-15-4-3-13(17(24)6-15)7-25-21(30)14-8-26-10-19-27-5-1-2-16(27)9-28(19)22(31)20(26)18(29)12-32-11-14/h3-4,6,8,16,19,29H,1-2,5,7,9-12H2,(H,25,30)/b14-8+,20-18+/t16-,19+/m1/s1
InChIKeyDEYUZJOIMKOCDV-PZGNCSIGSA-N
XLogP1.21
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide with MolForge

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Related Compounds

(10R)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 130237708
N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane
CID 143931373
[6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate
CID 75577427
(16S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 126507048
(6R)-4-cyclohexyl-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 54713640
butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate
CID 70143538
(2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-15,16-dihydroxy-18-oxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
CID 130181110
(10S,15S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
CID 66594502
(10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide
CID 175763000
[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl (4-nitrophenyl) carbonate
CID 67161868
bis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxy]propyl] carbonate
CID 87292365
2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate
CID 123858418

Frequently Asked Questions

What is the IUPAC name of (3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide?
The IUPAC name of (3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide (CID 126710894) is (3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide.
What is the SMILES notation for (3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide?
The canonical SMILES for (3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide is O=C(NCc1ccc(F)cc1F)/C1=C/N2C[C@@H]3N(C[C@H]4CCCN43)C(=O)/C2=C(\O)COC1.
What is the InChIKey of (3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide?
The InChIKey is DEYUZJOIMKOCDV-PZGNCSIGSA-N. The full InChI is InChI=1S/C22H24F2N4O4/c23-15-4-3-13(17(24)6-15)7-25-21(30)14-8-26-10-19-27-5-1-2-16(27)9-28(19)22(31)20(26)18(29)12-32-11-14/h3-4,6,8,16,19,29H,1-2,5,7,9-12H2,(H,25,30)/b14-8+,20-18+/t16-,19+/m1/s1.
What are the key properties of (3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide?
(3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide has a molecular weight of 446.45 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide is sourced from PubChem (CID 126710894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).