(4aR,8aS)-6-[3-(2-chloro-3-cyclopropylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C20H24ClN3O4 — CID 146380761

IUPAC(4aR,8aS)-6-[3-(2-chloro-3-cyclopropylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(Oc4cccc(C5CC5)c4Cl)C3)C[C@H]2N1
InChIInChI=1S/C20H24ClN3O4/c21-19-14(12-4-5-12)2-1-3-17(19)28-13-8-24(9-13)20(26)23-7-6-16-15(10-23)22-18(25)11-27-16/h1-3,12-13,15-16H,4-11H2,(H,22,25)/t15-,16+/m1/s1
InChIKeyFYVVHRCBTRLTBJ-CVEARBPZSA-N
MW405.88 g/mol
LogP1.99
Rot. Bonds3

About (4aR,8aS)-6-[3-(2-chloro-3-cyclopropylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[3-(2-chloro-3-cyclopropylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146380761) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-(2-chloro-3-cyclopropylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-(2-chloro-3-cyclopropylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146380761
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name(4aR,8aS)-6-[3-(2-chloro-3-cyclopropylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(Oc4cccc(C5CC5)c4Cl)C3)C[C@H]2N1
InChIInChI=1S/C20H24ClN3O4/c21-19-14(12-4-5-12)2-1-3-17(19)28-13-8-24(9-13)20(26)23-7-6-16-15(10-23)22-18(25)11-27-16/h1-3,12-13,15-16H,4-11H2,(H,22,25)/t15-,16+/m1/s1
InChIKeyFYVVHRCBTRLTBJ-CVEARBPZSA-N
XLogP1.99
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-(2-chloro-3-cyclopropylphenoxy)azetidine-1-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 (4aR,8aS)-6-[3-(2-chloro-3-cyclopropylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-(2-chloro-3-cyclopropylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146380761) is (4aR,8aS)-6-[3-(2-chloro-3-cyclopropylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[3-(2-chloro-3-cyclopropylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-(2-chloro-3-cyclopropylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CC(Oc4cccc(C5CC5)c4Cl)C3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[3-(2-chloro-3-cyclopropylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is FYVVHRCBTRLTBJ-CVEARBPZSA-N. The full InChI is InChI=1S/C20H24ClN3O4/c21-19-14(12-4-5-12)2-1-3-17(19)28-13-8-24(9-13)20(26)23-7-6-16-15(10-23)22-18(25)11-27-16/h1-3,12-13,15-16H,4-11H2,(H,22,25)/t15-,16+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-(2-chloro-3-cyclopropylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[3-(2-chloro-3-cyclopropylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 405.88 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-(2-chloro-3-cyclopropylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146380761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).