6-[3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C23H30ClFN4O4 — CID 159368458

IUPAC6-[3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CCC4(CC3)CC(NCc3ccc(F)cc3Cl)CO4)CC2N1
InChIInChI=1S/C23H30ClFN4O4/c24-18-9-16(25)2-1-15(18)11-26-17-10-23(33-13-17)4-7-28(8-5-23)22(31)29-6-3-20-19(12-29)27-21(30)14-32-20/h1-2,9,17,19-20,26H,3-8,10-14H2,(H,27,30)
InChIKeyLJKTWXGLFFHWRA-UHFFFAOYSA-N
MW480.97 g/mol
LogP1.90
Rot. Bonds3

About 6-[3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

6-[3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 159368458) has the molecular formula C23H30ClFN4O4 and a molecular weight of 480.97 g/mol. Its IUPAC name is 6-[3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID159368458
Molecular FormulaC23H30ClFN4O4
Molecular Weight480.97 g/mol
Exact Mass480.19
IUPAC Name6-[3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CCC4(CC3)CC(NCc3ccc(F)cc3Cl)CO4)CC2N1
InChIInChI=1S/C23H30ClFN4O4/c24-18-9-16(25)2-1-15(18)11-26-17-10-23(33-13-17)4-7-28(8-5-23)22(31)29-6-3-20-19(12-29)27-21(30)14-32-20/h1-2,9,17,19-20,26H,3-8,10-14H2,(H,27,30)
InChIKeyLJKTWXGLFFHWRA-UHFFFAOYSA-N
XLogP1.90
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of 6-[3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 159368458) is 6-[3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1COC2CCN(C(=O)N3CCC4(CC3)CC(NCc3ccc(F)cc3Cl)CO4)CC2N1.
What is the InChIKey of 6-[3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is LJKTWXGLFFHWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN4O4/c24-18-9-16(25)2-1-15(18)11-26-17-10-23(33-13-17)4-7-28(8-5-23)22(31)29-6-3-20-19(12-29)27-21(30)14-32-20/h1-2,9,17,19-20,26H,3-8,10-14H2,(H,27,30).
What are the key properties of 6-[3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
6-[3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 480.97 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 159368458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).