N-[(4-fluorophenyl)methyl]-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C20H16FN5O2 — CID 45128424

IUPACN-[(4-fluorophenyl)methyl]-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1/c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1C
InChIInChI=1S/C20H16FN5O2/c1-25-17(22)14(19(27)23-11-12-5-7-13(21)8-6-12)10-15-18(25)24-16-4-2-3-9-26(16)20(15)28/h2-10,22H,11H2,1H3,(H,23,27)/b22-17-
InChIKeyFSVKJXOESQPUKD-XLNRJJMWSA-N
MW377.38 g/mol
LogP1.73
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

N-[(4-fluorophenyl)methyl]-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 45128424) has the molecular formula C20H16FN5O2 and a molecular weight of 377.38 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID45128424
Molecular FormulaC20H16FN5O2
Molecular Weight377.38 g/mol
Exact Mass377.13
IUPAC NameN-[(4-fluorophenyl)methyl]-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1/c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1C
InChIInChI=1S/C20H16FN5O2/c1-25-17(22)14(19(27)23-11-12-5-7-13(21)8-6-12)10-15-18(25)24-16-4-2-3-9-26(16)20(15)28/h2-10,22H,11H2,1H3,(H,23,27)/b22-17-
InChIKeyFSVKJXOESQPUKD-XLNRJJMWSA-N
XLogP1.73
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-6-imino-7-octyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 5095180
N-[(4-fluorophenyl)methyl]-7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 664843
6-imino-7-methyl-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3300032
N-benzyl-7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077473
6-imino-7-methyl-N-octyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822315
6-imino-N-[(4-methylphenyl)methyl]-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1236736
methyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 4256936
N-cyclopentyl-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 936225
7-benzyl-N-[(4-fluorophenyl)methyl]-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3879041
N-[(4-fluorophenyl)methyl]-6-imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3721554
N-ethyl-7-(3-hydroxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 5065713
ethyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 4555420

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 45128424) is N-[(4-fluorophenyl)methyl]-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1/c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is FSVKJXOESQPUKD-XLNRJJMWSA-N. The full InChI is InChI=1S/C20H16FN5O2/c1-25-17(22)14(19(27)23-11-12-5-7-13(21)8-6-12)10-15-18(25)24-16-4-2-3-9-26(16)20(15)28/h2-10,22H,11H2,1H3,(H,23,27)/b22-17-.
What are the key properties of N-[(4-fluorophenyl)methyl]-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-[(4-fluorophenyl)methyl]-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 377.38 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 45128424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).