N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-morpholin-4-ylprop-2-enamide

C25H23ClFN5O3 — CID 164546056

IUPACN-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-morpholin-4-ylprop-2-enamide
SMILESO=C(C=CN1CCOCC1)Nc1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1
InChIInChI=1S/C25H23ClFN5O3/c26-17-1-2-21(27)20(12-17)22-13-19(24-25(31-22)29-4-8-35-24)16-11-18(15-28-14-16)30-23(33)3-5-32-6-9-34-10-7-32/h1-3,5,11-15H,4,6-10H2,(H,29,31)(H,30,33)
InChIKeyMCRRHGURKWSARY-UHFFFAOYSA-N
MW495.94 g/mol
LogP4.19
Rot. Bonds5

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

N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-morpholin-4-ylprop-2-enamide (PubChem CID 164546056) has the molecular formula C25H23ClFN5O3 and a molecular weight of 495.94 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]-3-morpholin-4-ylprop-2-enamide.

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]-3-morpholin-4-ylprop-2-enamide
PubChem CID164546056
Molecular FormulaC25H23ClFN5O3
Molecular Weight495.94 g/mol
Exact Mass495.15
IUPAC NameN-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-morpholin-4-ylprop-2-enamide
SMILESO=C(C=CN1CCOCC1)Nc1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1
InChIInChI=1S/C25H23ClFN5O3/c26-17-1-2-21(27)20(12-17)22-13-19(24-25(31-22)29-4-8-35-24)16-11-18(15-28-14-16)30-23(33)3-5-32-6-9-34-10-7-32/h1-3,5,11-15H,4,6-10H2,(H,29,31)(H,30,33)
InChIKeyMCRRHGURKWSARY-UHFFFAOYSA-N
XLogP4.19
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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]-3-morpholin-4-ylprop-2-enamide with MolForge

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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]-3-morpholin-4-ylprop-2-enamide?
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]-3-morpholin-4-ylprop-2-enamide (CID 164546056) is N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-morpholin-4-ylprop-2-enamide.
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]-3-morpholin-4-ylprop-2-enamide?
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]-3-morpholin-4-ylprop-2-enamide is O=C(C=CN1CCOCC1)Nc1cncc(-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]-3-morpholin-4-ylprop-2-enamide?
The InChIKey is MCRRHGURKWSARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O3/c26-17-1-2-21(27)20(12-17)22-13-19(24-25(31-22)29-4-8-35-24)16-11-18(15-28-14-16)30-23(33)3-5-32-6-9-34-10-7-32/h1-3,5,11-15H,4,6-10H2,(H,29,31)(H,30,33).
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]-3-morpholin-4-ylprop-2-enamide?
N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-morpholin-4-ylprop-2-enamide has a molecular weight of 495.94 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3-morpholin-4-ylprop-2-enamide is sourced from PubChem (CID 164546056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).