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

C26H27FN6O3 — CID 664382

IUPACN-[(4-fluorophenyl)methyl]-6-imino-7-(3-morpholin-4-ylpropyl)-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)n3ccccc3nc2n1CCCN1CCOCC1
InChIInChI=1S/C26H27FN6O3/c27-19-7-5-18(6-8-19)17-29-25(34)20-16-21-24(30-22-4-1-2-10-32(22)26(21)35)33(23(20)28)11-3-9-31-12-14-36-15-13-31/h1-2,4-8,10,16,28H,3,9,11-15,17H2,(H,29,34)/b28-23+
InChIKeyHDMQZNJNKFOYBR-WEMUOSSPSA-N
MW490.54 g/mol
LogP1.92
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-6-imino-7-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 664382) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-imino-7-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID664382
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC NameN-[(4-fluorophenyl)methyl]-6-imino-7-(3-morpholin-4-ylpropyl)-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)n3ccccc3nc2n1CCCN1CCOCC1
InChIInChI=1S/C26H27FN6O3/c27-19-7-5-18(6-8-19)17-29-25(34)20-16-21-24(30-22-4-1-2-10-32(22)26(21)35)33(23(20)28)11-3-9-31-12-14-36-15-13-31/h1-2,4-8,10,16,28H,3,9,11-15,17H2,(H,29,34)/b28-23+
InChIKeyHDMQZNJNKFOYBR-WEMUOSSPSA-N
XLogP1.92
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 51.92
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 N-[(4-fluorophenyl)methyl]-6-imino-7-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 664382) is N-[(4-fluorophenyl)methyl]-6-imino-7-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-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)n3ccccc3nc2n1CCCN1CCOCC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is HDMQZNJNKFOYBR-WEMUOSSPSA-N. The full InChI is InChI=1S/C26H27FN6O3/c27-19-7-5-18(6-8-19)17-29-25(34)20-16-21-24(30-22-4-1-2-10-32(22)26(21)35)33(23(20)28)11-3-9-31-12-14-36-15-13-31/h1-2,4-8,10,16,28H,3,9,11-15,17H2,(H,29,34)/b28-23+.
What are the key properties of N-[(4-fluorophenyl)methyl]-6-imino-7-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-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 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-6-imino-7-(3-morpholin-4-ylpropyl)-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 664382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).