N-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide

C18H14F2N6O2 — CID 53149148

IUPACN-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
SMILESCc1nnc2c(=O)n(CC(=O)NCc3cc(F)ccc3F)c3cccnc3n12
InChIInChI=1S/C18H14F2N6O2/c1-10-23-24-17-18(28)25(14-3-2-6-21-16(14)26(10)17)9-15(27)22-8-11-7-12(19)4-5-13(11)20/h2-7H,8-9H2,1H3,(H,22,27)
InChIKeyYVOLUVBIMIQRAV-UHFFFAOYSA-N
MW384.35 g/mol
LogP1.34
Rot. Bonds4

About N-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide

N-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide (PubChem CID 53149148) has the molecular formula C18H14F2N6O2 and a molecular weight of 384.35 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
PubChem CID53149148
Molecular FormulaC18H14F2N6O2
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC NameN-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
SMILESCc1nnc2c(=O)n(CC(=O)NCc3cc(F)ccc3F)c3cccnc3n12
InChIInChI=1S/C18H14F2N6O2/c1-10-23-24-17-18(28)25(14-3-2-6-21-16(14)26(10)17)9-15(27)22-8-11-7-12(19)4-5-13(11)20/h2-7H,8-9H2,1H3,(H,22,27)
InChIKeyYVOLUVBIMIQRAV-UHFFFAOYSA-N
XLogP1.34
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide (CID 53149148) is N-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide is Cc1nnc2c(=O)n(CC(=O)NCc3cc(F)ccc3F)c3cccnc3n12.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The InChIKey is YVOLUVBIMIQRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N6O2/c1-10-23-24-17-18(28)25(14-3-2-6-21-16(14)26(10)17)9-15(27)22-8-11-7-12(19)4-5-13(11)20/h2-7H,8-9H2,1H3,(H,22,27).
What are the key properties of N-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
N-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide has a molecular weight of 384.35 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide is sourced from PubChem (CID 53149148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).