N-[(4-fluorophenyl)methyl]-7-(furan-2-ylmethyl)-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

C25H20FN5O3 — CID 4209445

IUPACN-[(4-fluorophenyl)methyl]-7-(furan-2-ylmethyl)-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)c3nc2n1Cc1ccco1
InChIInChI=1S/C25H20FN5O3/c1-15-4-2-10-30-22(15)29-23-20(25(30)33)12-19(21(27)31(23)14-18-5-3-11-34-18)24(32)28-13-16-6-8-17(26)9-7-16/h2-12,27H,13-14H2,1H3,(H,28,32)/b27-21+
InChIKeyQTDZEBDBOYCMFB-SZXQPVLSSA-N
MW457.47 g/mol
LogP3.15
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-7-(furan-2-ylmethyl)-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

N-[(4-fluorophenyl)methyl]-7-(furan-2-ylmethyl)-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 4209445) has the molecular formula C25H20FN5O3 and a molecular weight of 457.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-7-(furan-2-ylmethyl)-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 NameN-[(4-fluorophenyl)methyl]-7-(furan-2-ylmethyl)-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 CID4209445
Molecular FormulaC25H20FN5O3
Molecular Weight457.47 g/mol
Exact Mass457.16
IUPAC NameN-[(4-fluorophenyl)methyl]-7-(furan-2-ylmethyl)-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)c3nc2n1Cc1ccco1
InChIInChI=1S/C25H20FN5O3/c1-15-4-2-10-30-22(15)29-23-20(25(30)33)12-19(21(27)31(23)14-18-5-3-11-34-18)24(32)28-13-16-6-8-17(26)9-7-16/h2-12,27H,13-14H2,1H3,(H,28,32)/b27-21+
InChIKeyQTDZEBDBOYCMFB-SZXQPVLSSA-N
XLogP3.15
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-7-(furan-2-ylmethyl)-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 N-[(4-fluorophenyl)methyl]-7-(furan-2-ylmethyl)-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 4209445) is N-[(4-fluorophenyl)methyl]-7-(furan-2-ylmethyl)-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 N-[(4-fluorophenyl)methyl]-7-(furan-2-ylmethyl)-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 N-[(4-fluorophenyl)methyl]-7-(furan-2-ylmethyl)-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)c3nc2n1Cc1ccco1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-7-(furan-2-ylmethyl)-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 QTDZEBDBOYCMFB-SZXQPVLSSA-N. The full InChI is InChI=1S/C25H20FN5O3/c1-15-4-2-10-30-22(15)29-23-20(25(30)33)12-19(21(27)31(23)14-18-5-3-11-34-18)24(32)28-13-16-6-8-17(26)9-7-16/h2-12,27H,13-14H2,1H3,(H,28,32)/b27-21+.
What are the key properties of N-[(4-fluorophenyl)methyl]-7-(furan-2-ylmethyl)-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?
N-[(4-fluorophenyl)methyl]-7-(furan-2-ylmethyl)-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 457.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-7-(furan-2-ylmethyl)-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 4209445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).