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

C25H24FN5O2 — CID 3709605

IUPACN-cyclohexyl-7-[(4-fluorophenyl)methyl]-6-imino-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)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1
InChIInChI=1S/C25H24FN5O2/c26-17-11-9-16(10-12-17)15-31-22(27)19(24(32)28-18-6-2-1-3-7-18)14-20-23(31)29-21-8-4-5-13-30(21)25(20)33/h4-5,8-14,18,27H,1-3,6-7,15H2,(H,28,32)/b27-22+
InChIKeyUSHHKKVHMVNYOS-HPNDGRJYSA-N
MW445.50 g/mol
LogP3.38
Rot. Bonds4

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

N-cyclohexyl-7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3709605) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is N-cyclohexyl-7-[(4-fluorophenyl)methyl]-6-imino-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-cyclohexyl-7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3709605
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC NameN-cyclohexyl-7-[(4-fluorophenyl)methyl]-6-imino-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)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1
InChIInChI=1S/C25H24FN5O2/c26-17-11-9-16(10-12-17)15-31-22(27)19(24(32)28-18-6-2-1-3-7-18)14-20-23(31)29-21-8-4-5-13-30(21)25(20)33/h4-5,8-14,18,27H,1-3,6-7,15H2,(H,28,32)/b27-22+
InChIKeyUSHHKKVHMVNYOS-HPNDGRJYSA-N
XLogP3.38
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 ≤ 53.38
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-cyclohexyl-7-[(4-fluorophenyl)methyl]-6-imino-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-cyclohexyl-7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3709605) is N-cyclohexyl-7-[(4-fluorophenyl)methyl]-6-imino-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-cyclohexyl-7-[(4-fluorophenyl)methyl]-6-imino-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-cyclohexyl-7-[(4-fluorophenyl)methyl]-6-imino-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)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1.
What is the InChIKey of N-cyclohexyl-7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is USHHKKVHMVNYOS-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c26-17-11-9-16(10-12-17)15-31-22(27)19(24(32)28-18-6-2-1-3-7-18)14-20-23(31)29-21-8-4-5-13-30(21)25(20)33/h4-5,8-14,18,27H,1-3,6-7,15H2,(H,28,32)/b27-22+.
What are the key properties of N-cyclohexyl-7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-cyclohexyl-7-[(4-fluorophenyl)methyl]-6-imino-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 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-7-[(4-fluorophenyl)methyl]-6-imino-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 3709605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).