[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(4-fluorophenyl)carbamate

C27H21FN4O2 — CID 22927133

IUPAC[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(4-fluorophenyl)carbamate
SMILESNc1cc(COC(=O)Nc2ccc(F)cc2)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C27H21FN4O2/c28-18-9-11-20(12-10-18)31-27(33)34-16-17-13-19(29)15-21(14-17)30-26-22-5-1-3-7-24(22)32-25-8-4-2-6-23(25)26/h1-15H,16,29H2,(H,30,32)(H,31,33)
InChIKeyLCVPPJVZQAJJLD-UHFFFAOYSA-N
MW452.49 g/mol
LogP6.60
Rot. Bonds5

About [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(4-fluorophenyl)carbamate

[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(4-fluorophenyl)carbamate (PubChem CID 22927133) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(4-fluorophenyl)carbamate
PubChem CID22927133
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(4-fluorophenyl)carbamate
SMILESNc1cc(COC(=O)Nc2ccc(F)cc2)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C27H21FN4O2/c28-18-9-11-20(12-10-18)31-27(33)34-16-17-13-19(29)15-21(14-17)30-26-22-5-1-3-7-24(22)32-25-8-4-2-6-23(25)26/h1-15H,16,29H2,(H,30,32)(H,31,33)
InChIKeyLCVPPJVZQAJJLD-UHFFFAOYSA-N
XLogP6.60
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(4-fluorophenyl)carbamate?
The IUPAC name of [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(4-fluorophenyl)carbamate (CID 22927133) is [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(4-fluorophenyl)carbamate.
What is the SMILES notation for [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(4-fluorophenyl)carbamate?
The canonical SMILES for [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(4-fluorophenyl)carbamate is Nc1cc(COC(=O)Nc2ccc(F)cc2)cc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(4-fluorophenyl)carbamate?
The InChIKey is LCVPPJVZQAJJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c28-18-9-11-20(12-10-18)31-27(33)34-16-17-13-19(29)15-21(14-17)30-26-22-5-1-3-7-24(22)32-25-8-4-2-6-23(25)26/h1-15H,16,29H2,(H,30,32)(H,31,33).
What are the key properties of [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(4-fluorophenyl)carbamate?
[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(4-fluorophenyl)carbamate has a molecular weight of 452.49 g/mol, XLogP of 6.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 22927133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).