2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one

C23H24F3N5O2 — CID 19434914

IUPAC2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one
SMILESCCCCCNc1c(F)cc(F)c2oc(-c3ccc(NCCCN=[N+]=[N-])c(F)c3)cc(=O)c12
InChIInChI=1S/C23H24F3N5O2/c1-2-3-4-8-29-22-16(25)12-17(26)23-21(22)19(32)13-20(33-23)14-6-7-18(15(24)11-14)28-9-5-10-30-31-27/h6-7,11-13,28-29H,2-5,8-10H2,1H3
InChIKeyBAMSIFFESHDGOZ-UHFFFAOYSA-N
MW459.47 g/mol
LogP6.59
Rot. Bonds11

About 2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one

2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one (PubChem CID 19434914) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one.

Molecular Properties

Compound Name2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one
PubChem CID19434914
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one
SMILESCCCCCNc1c(F)cc(F)c2oc(-c3ccc(NCCCN=[N+]=[N-])c(F)c3)cc(=O)c12
InChIInChI=1S/C23H24F3N5O2/c1-2-3-4-8-29-22-16(25)12-17(26)23-21(22)19(32)13-20(33-23)14-6-7-18(15(24)11-14)28-9-5-10-30-31-27/h6-7,11-13,28-29H,2-5,8-10H2,1H3
InChIKeyBAMSIFFESHDGOZ-UHFFFAOYSA-N
XLogP6.59
TPSA103.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one?
The IUPAC name of 2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one (CID 19434914) is 2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one.
What is the SMILES notation for 2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one?
The canonical SMILES for 2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one is CCCCCNc1c(F)cc(F)c2oc(-c3ccc(NCCCN=[N+]=[N-])c(F)c3)cc(=O)c12.
What is the InChIKey of 2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one?
The InChIKey is BAMSIFFESHDGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-2-3-4-8-29-22-16(25)12-17(26)23-21(22)19(32)13-20(33-23)14-6-7-18(15(24)11-14)28-9-5-10-30-31-27/h6-7,11-13,28-29H,2-5,8-10H2,1H3.
What are the key properties of 2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one?
2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one has a molecular weight of 459.47 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one is sourced from PubChem (CID 19434914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).