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

C26H27FN6O3 — CID 3256325

IUPAC7-[(4-fluorophenyl)methyl]-6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-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)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccc(F)cc1
InChIInChI=1S/C26H27FN6O3/c1-17-3-2-9-32-23(17)30-24-21(26(32)35)15-20(25(34)29-8-10-31-11-13-36-14-12-31)22(28)33(24)16-18-4-6-19(27)7-5-18/h2-7,9,15,28H,8,10-14,16H2,1H3,(H,29,34)/b28-22+
InChIKeyNGXGUJOGILOKBV-XAYXJRQQSA-N
MW490.54 g/mol
LogP1.69
Rot. Bonds6

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

7-[(4-fluorophenyl)methyl]-6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3256325) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3256325
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Name7-[(4-fluorophenyl)methyl]-6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-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)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccc(F)cc1
InChIInChI=1S/C26H27FN6O3/c1-17-3-2-9-32-23(17)30-24-21(26(32)35)15-20(25(34)29-8-10-31-11-13-36-14-12-31)22(28)33(24)16-18-4-6-19(27)7-5-18/h2-7,9,15,28H,8,10-14,16H2,1H3,(H,29,34)/b28-22+
InChIKeyNGXGUJOGILOKBV-XAYXJRQQSA-N
XLogP1.69
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-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 7-[(4-fluorophenyl)methyl]-6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3256325) is 7-[(4-fluorophenyl)methyl]-6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-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 7-[(4-fluorophenyl)methyl]-6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-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 7-[(4-fluorophenyl)methyl]-6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-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)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is NGXGUJOGILOKBV-XAYXJRQQSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-17-3-2-9-32-23(17)30-24-21(26(32)35)15-20(25(34)29-8-10-31-11-13-36-14-12-31)22(28)33(24)16-18-4-6-19(27)7-5-18/h2-7,9,15,28H,8,10-14,16H2,1H3,(H,29,34)/b28-22+.
What are the key properties of 7-[(4-fluorophenyl)methyl]-6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
7-[(4-fluorophenyl)methyl]-6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-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 490.54 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-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 3256325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).