N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

C20H19F2N3O4 — CID 130195554

IUPACN-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCCN1CC2CCc3c(C(=O)NCc4cccc(F)c4F)c(=O)c(O)c(n32)C1=O
InChIInChI=1S/C20H19F2N3O4/c1-2-24-9-11-6-7-13-14(17(26)18(27)16(20(24)29)25(11)13)19(28)23-8-10-4-3-5-12(21)15(10)22/h3-5,11,27H,2,6-9H2,1H3,(H,23,28)
InChIKeyYPIDUTAESVQLIH-UHFFFAOYSA-N
MW403.39 g/mol
LogP1.73
Rot. Bonds4

About N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (PubChem CID 130195554) has the molecular formula C20H19F2N3O4 and a molecular weight of 403.39 g/mol. Its IUPAC name is N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

Molecular Properties

Compound NameN-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
PubChem CID130195554
Molecular FormulaC20H19F2N3O4
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC NameN-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCCN1CC2CCc3c(C(=O)NCc4cccc(F)c4F)c(=O)c(O)c(n32)C1=O
InChIInChI=1S/C20H19F2N3O4/c1-2-24-9-11-6-7-13-14(17(26)18(27)16(20(24)29)25(11)13)19(28)23-8-10-4-3-5-12(21)15(10)22/h3-5,11,27H,2,6-9H2,1H3,(H,23,28)
InChIKeyYPIDUTAESVQLIH-UHFFFAOYSA-N
XLogP1.73
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The IUPAC name of N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (CID 130195554) is N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.
What is the SMILES notation for N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The canonical SMILES for N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is CCN1CC2CCc3c(C(=O)NCc4cccc(F)c4F)c(=O)c(O)c(n32)C1=O.
What is the InChIKey of N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The InChIKey is YPIDUTAESVQLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O4/c1-2-24-9-11-6-7-13-14(17(26)18(27)16(20(24)29)25(11)13)19(28)23-8-10-4-3-5-12(21)15(10)22/h3-5,11,27H,2,6-9H2,1H3,(H,23,28).
What are the key properties of N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide has a molecular weight of 403.39 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is sourced from PubChem (CID 130195554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).