7-(3-ethoxypropyl)-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

C25H26FN5O3 — CID 4267684

IUPAC7-(3-ethoxypropyl)-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
SMILES[H]/N=c1\c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3cccc(C)c3nc2n1CCCOCC
InChIInChI=1S/C25H26FN5O3/c1-3-34-13-5-12-30-21(27)19(24(32)28-15-17-7-9-18(26)10-8-17)14-20-23(30)29-22-16(2)6-4-11-31(22)25(20)33/h4,6-11,14,27H,3,5,12-13,15H2,1-2H3,(H,28,32)/b27-21+
InChIKeyRWBGGHKXHBXACO-SZXQPVLSSA-N
MW463.51 g/mol
LogP2.93
Rot. Bonds8

About 7-(3-ethoxypropyl)-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

7-(3-ethoxypropyl)-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 (PubChem CID 4267684) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is 7-(3-ethoxypropyl)-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.

Molecular Properties

Compound Name7-(3-ethoxypropyl)-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
PubChem CID4267684
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name7-(3-ethoxypropyl)-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
SMILES[H]/N=c1\c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3cccc(C)c3nc2n1CCCOCC
InChIInChI=1S/C25H26FN5O3/c1-3-34-13-5-12-30-21(27)19(24(32)28-15-17-7-9-18(26)10-8-17)14-20-23(30)29-22-16(2)6-4-11-31(22)25(20)33/h4,6-11,14,27H,3,5,12-13,15H2,1-2H3,(H,28,32)/b27-21+
InChIKeyRWBGGHKXHBXACO-SZXQPVLSSA-N
XLogP2.93
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(3-ethoxypropyl)-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 with MolForge

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Related Compounds

2-Imino-8-methyl-10-oxo-1-phenethyl-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid cyclopentylamide
CID 1077317
2-Imino-10-methyl-N-[2-(4-morpholinyl)ethyl]-5-oxo-1-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 1311835
N-Benzyl-2-imino-1-(3-(4-morpholinyl)propyl)-5-oxo-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxamide
CID 652204
N-ethyl-2-imino-10-methyl-5-oxo-1-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
CID 660368
1-(2-(2-Hydroxyethoxy)ethyl)-2-imino-10-methyl-5-oxo-N-(1-phenylethyl)-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxamide
CID 2927731
2-Imino-10-methyl-5-oxo-N-(2-phenylethyl)-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 2928031
2-Imino-8-methyl-10-oxo-1-phenethyl-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 2929681
2-Imino-1-(2-methoxyethyl)-10-methyl-5-oxo-N-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 2930384
6-imino-2-oxo-N-(1-phenylethyl)-7-propyl-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151369
N-Allyl-2-imino-10-methyl-5-oxo-1-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 4370685
2-imino-10-methyl-5-oxo-1-phenethyl-N-(1-phenylethyl)-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
CID 5221469
7-benzyl-6-imino-2-oxo-N-[(1S)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1320906

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethoxypropyl)-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?
The IUPAC name of 7-(3-ethoxypropyl)-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 4267684) is 7-(3-ethoxypropyl)-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.
What is the SMILES notation for 7-(3-ethoxypropyl)-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?
The canonical SMILES for 7-(3-ethoxypropyl)-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 is [H]/N=c1\c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3cccc(C)c3nc2n1CCCOCC.
What is the InChIKey of 7-(3-ethoxypropyl)-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?
The InChIKey is RWBGGHKXHBXACO-SZXQPVLSSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-3-34-13-5-12-30-21(27)19(24(32)28-15-17-7-9-18(26)10-8-17)14-20-23(30)29-22-16(2)6-4-11-31(22)25(20)33/h4,6-11,14,27H,3,5,12-13,15H2,1-2H3,(H,28,32)/b27-21+.
What are the key properties of 7-(3-ethoxypropyl)-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?
7-(3-ethoxypropyl)-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 has a molecular weight of 463.51 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethoxypropyl)-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 is sourced from PubChem (CID 4267684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).