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

C22H28ClN3O4 — CID 146387012

IUPAC(4aR,8aS)-6-[4-(4-chloro-3-cyclopropylphenoxy)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Oc4ccc(Cl)c(C5CC5)c4)CC3)C[C@H]2N1
InChIInChI=1S/C22H28ClN3O4/c23-18-4-3-16(11-17(18)14-1-2-14)30-15-5-8-25(9-6-15)22(28)26-10-7-20-19(12-26)24-21(27)13-29-20/h3-4,11,14-15,19-20H,1-2,5-10,12-13H2,(H,24,27)/t19-,20+/m1/s1
InChIKeyCEOBJSVROGWVAY-UXHICEINSA-N
MW433.94 g/mol
LogP2.77
Rot. Bonds3

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

(4aR,8aS)-6-[4-(4-chloro-3-cyclopropylphenoxy)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146387012) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-(4-chloro-3-cyclopropylphenoxy)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[4-(4-chloro-3-cyclopropylphenoxy)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146387012
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Name(4aR,8aS)-6-[4-(4-chloro-3-cyclopropylphenoxy)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Oc4ccc(Cl)c(C5CC5)c4)CC3)C[C@H]2N1
InChIInChI=1S/C22H28ClN3O4/c23-18-4-3-16(11-17(18)14-1-2-14)30-15-5-8-25(9-6-15)22(28)26-10-7-20-19(12-26)24-21(27)13-29-20/h3-4,11,14-15,19-20H,1-2,5-10,12-13H2,(H,24,27)/t19-,20+/m1/s1
InChIKeyCEOBJSVROGWVAY-UXHICEINSA-N
XLogP2.77
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[4-(4-chloro-3-cyclopropylphenoxy)piperidine-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-[4-(4-chloro-3-cyclopropylphenoxy)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[4-(4-chloro-3-cyclopropylphenoxy)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146387012) is (4aR,8aS)-6-[4-(4-chloro-3-cyclopropylphenoxy)piperidine-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-[4-(4-chloro-3-cyclopropylphenoxy)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[4-(4-chloro-3-cyclopropylphenoxy)piperidine-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)N3CCC(Oc4ccc(Cl)c(C5CC5)c4)CC3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[4-(4-chloro-3-cyclopropylphenoxy)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is CEOBJSVROGWVAY-UXHICEINSA-N. The full InChI is InChI=1S/C22H28ClN3O4/c23-18-4-3-16(11-17(18)14-1-2-14)30-15-5-8-25(9-6-15)22(28)26-10-7-20-19(12-26)24-21(27)13-29-20/h3-4,11,14-15,19-20H,1-2,5-10,12-13H2,(H,24,27)/t19-,20+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-(4-chloro-3-cyclopropylphenoxy)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[4-(4-chloro-3-cyclopropylphenoxy)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 433.94 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-(4-chloro-3-cyclopropylphenoxy)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146387012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).