N-ethyl-6-[(4-fluorophenyl)methyl]-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

C20H20FN3O4 — CID 134568014

IUPACN-ethyl-6-[(4-fluorophenyl)methyl]-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCCNC(=O)c1c2n3c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1)CC3CC2
InChIInChI=1S/C20H20FN3O4/c1-2-22-19(27)15-14-8-7-13-10-23(9-11-3-5-12(21)6-4-11)20(28)16(24(13)14)18(26)17(15)25/h3-6,13,26H,2,7-10H2,1H3,(H,22,27)
InChIKeySMMXYAOKWJTGQK-UHFFFAOYSA-N
MW385.40 g/mol
LogP1.59
Rot. Bonds4

About N-ethyl-6-[(4-fluorophenyl)methyl]-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

N-ethyl-6-[(4-fluorophenyl)methyl]-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (PubChem CID 134568014) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is N-ethyl-6-[(4-fluorophenyl)methyl]-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

Molecular Properties

Compound NameN-ethyl-6-[(4-fluorophenyl)methyl]-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
PubChem CID134568014
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC NameN-ethyl-6-[(4-fluorophenyl)methyl]-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCCNC(=O)c1c2n3c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1)CC3CC2
InChIInChI=1S/C20H20FN3O4/c1-2-22-19(27)15-14-8-7-13-10-23(9-11-3-5-12(21)6-4-11)20(28)16(24(13)14)18(26)17(15)25/h3-6,13,26H,2,7-10H2,1H3,(H,22,27)
InChIKeySMMXYAOKWJTGQK-UHFFFAOYSA-N
XLogP1.59
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[(4-fluorophenyl)methyl]-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-ethyl-6-[(4-fluorophenyl)methyl]-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (CID 134568014) is N-ethyl-6-[(4-fluorophenyl)methyl]-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-ethyl-6-[(4-fluorophenyl)methyl]-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-ethyl-6-[(4-fluorophenyl)methyl]-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is CCNC(=O)c1c2n3c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1)CC3CC2.
What is the InChIKey of N-ethyl-6-[(4-fluorophenyl)methyl]-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The InChIKey is SMMXYAOKWJTGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-2-22-19(27)15-14-8-7-13-10-23(9-11-3-5-12(21)6-4-11)20(28)16(24(13)14)18(26)17(15)25/h3-6,13,26H,2,7-10H2,1H3,(H,22,27).
What are the key properties of N-ethyl-6-[(4-fluorophenyl)methyl]-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
N-ethyl-6-[(4-fluorophenyl)methyl]-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 385.40 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[(4-fluorophenyl)methyl]-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 134568014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).