N-cyclopentyl-7-[(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

C25H24FN5O2 — CID 3461011

IUPACN-cyclopentyl-7-[(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)NC2CCCC2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccc(F)cc1
InChIInChI=1S/C25H24FN5O2/c1-15-5-4-12-30-22(15)29-23-20(25(30)33)13-19(24(32)28-18-6-2-3-7-18)21(27)31(23)14-16-8-10-17(26)11-9-16/h4-5,8-13,18,27H,2-3,6-7,14H2,1H3,(H,28,32)/b27-21+
InChIKeyAAOGXTPEJATQRN-SZXQPVLSSA-N
MW445.50 g/mol
LogP3.30
Rot. Bonds4

About N-cyclopentyl-7-[(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

N-cyclopentyl-7-[(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 3461011) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is N-cyclopentyl-7-[(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 NameN-cyclopentyl-7-[(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 CID3461011
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC NameN-cyclopentyl-7-[(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)NC2CCCC2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccc(F)cc1
InChIInChI=1S/C25H24FN5O2/c1-15-5-4-12-30-22(15)29-23-20(25(30)33)13-19(24(32)28-18-6-2-3-7-18)21(27)31(23)14-16-8-10-17(26)11-9-16/h4-5,8-13,18,27H,2-3,6-7,14H2,1H3,(H,28,32)/b27-21+
InChIKeyAAOGXTPEJATQRN-SZXQPVLSSA-N
XLogP3.30
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyclopentyl-7-[(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 N-cyclopentyl-7-[(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 3461011) is N-cyclopentyl-7-[(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 N-cyclopentyl-7-[(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 N-cyclopentyl-7-[(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)NC2CCCC2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccc(F)cc1.
What is the InChIKey of N-cyclopentyl-7-[(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 AAOGXTPEJATQRN-SZXQPVLSSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-15-5-4-12-30-22(15)29-23-20(25(30)33)13-19(24(32)28-18-6-2-3-7-18)21(27)31(23)14-16-8-10-17(26)11-9-16/h4-5,8-13,18,27H,2-3,6-7,14H2,1H3,(H,28,32)/b27-21+.
What are the key properties of N-cyclopentyl-7-[(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?
N-cyclopentyl-7-[(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 445.50 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-7-[(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 3461011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).