N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine

C23H25ClFN5O — CID 164546101

IUPACN-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1
InChIInChI=1S/C23H25ClFN5O/c1-30(2)8-3-6-27-17-10-15(13-26-14-17)18-12-21(19-11-16(24)4-5-20(19)25)29-23-22(18)31-9-7-28-23/h4-5,10-14,27H,3,6-9H2,1-2H3,(H,28,29)
InChIKeyOLKFGVPFKLGRES-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.77
Rot. Bonds7

About N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine

N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 164546101) has the molecular formula C23H25ClFN5O and a molecular weight of 441.94 g/mol. Its IUPAC name is N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID164546101
Molecular FormulaC23H25ClFN5O
Molecular Weight441.94 g/mol
Exact Mass441.17
IUPAC NameN-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1
InChIInChI=1S/C23H25ClFN5O/c1-30(2)8-3-6-27-17-10-15(13-26-14-17)18-12-21(19-11-16(24)4-5-20(19)25)29-23-22(18)31-9-7-28-23/h4-5,10-14,27H,3,6-9H2,1-2H3,(H,28,29)
InChIKeyOLKFGVPFKLGRES-UHFFFAOYSA-N
XLogP4.77
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine 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 N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine (CID 164546101) is N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1.
What is the InChIKey of N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is OLKFGVPFKLGRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O/c1-30(2)8-3-6-27-17-10-15(13-26-14-17)18-12-21(19-11-16(24)4-5-20(19)25)29-23-22(18)31-9-7-28-23/h4-5,10-14,27H,3,6-9H2,1-2H3,(H,28,29).
What are the key properties of N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine?
N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 441.94 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 164546101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).