N-[(4-fluorophenyl)methyl]-6-imino-11-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

C23H20FN5O2 — CID 4041288

IUPACN-[(4-fluorophenyl)methyl]-6-imino-11-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
SMILES[H]/N=c1\c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3cccc(C)c3nc2n1CC=C
InChIInChI=1S/C23H20FN5O2/c1-3-10-28-19(25)17(22(30)26-13-15-6-8-16(24)9-7-15)12-18-21(28)27-20-14(2)5-4-11-29(20)23(18)31/h3-9,11-12,25H,1,10,13H2,2H3,(H,26,30)/b25-19+
InChIKeySIHWXKOSOJRKFM-NCELDCMTSA-N
MW417.44 g/mol
LogP2.69
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-6-imino-11-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

N-[(4-fluorophenyl)methyl]-6-imino-11-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 (PubChem CID 4041288) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-imino-11-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.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-6-imino-11-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
PubChem CID4041288
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC NameN-[(4-fluorophenyl)methyl]-6-imino-11-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
SMILES[H]/N=c1\c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3cccc(C)c3nc2n1CC=C
InChIInChI=1S/C23H20FN5O2/c1-3-10-28-19(25)17(22(30)26-13-15-6-8-16(24)9-7-15)12-18-21(28)27-20-14(2)5-4-11-29(20)23(18)31/h3-9,11-12,25H,1,10,13H2,2H3,(H,26,30)/b25-19+
InChIKeySIHWXKOSOJRKFM-NCELDCMTSA-N
XLogP2.69
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-6-imino-11-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?
The IUPAC name of N-[(4-fluorophenyl)methyl]-6-imino-11-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 4041288) is N-[(4-fluorophenyl)methyl]-6-imino-11-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.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-imino-11-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?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-imino-11-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 is [H]/N=c1\c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3cccc(C)c3nc2n1CC=C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-imino-11-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?
The InChIKey is SIHWXKOSOJRKFM-NCELDCMTSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-3-10-28-19(25)17(22(30)26-13-15-6-8-16(24)9-7-15)12-18-21(28)27-20-14(2)5-4-11-29(20)23(18)31/h3-9,11-12,25H,1,10,13H2,2H3,(H,26,30)/b25-19+.
What are the key properties of N-[(4-fluorophenyl)methyl]-6-imino-11-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?
N-[(4-fluorophenyl)methyl]-6-imino-11-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 has a molecular weight of 417.44 g/mol, XLogP of 2.69, 5 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-11-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 is sourced from PubChem (CID 4041288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).