(4aR)-6-[4-[(2-chloro-4-fluorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C20H23ClF3N3O3 — CID 139517760

IUPAC(4aR)-6-[4-[(2-chloro-4-fluorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CCC(C(F)(F)c4ccc(F)cc4Cl)CC3)C[C@H]2N1
InChIInChI=1S/C20H23ClF3N3O3/c21-15-9-13(22)1-2-14(15)20(23,24)12-3-6-26(7-4-12)19(29)27-8-5-17-16(10-27)25-18(28)11-30-17/h1-2,9,12,16-17H,3-8,10-11H2,(H,25,28)/t16-,17?/m1/s1
InChIKeyVXXWDDXKVRTFMN-TZHYSIJRSA-N
MW445.87 g/mol
LogP2.99
Rot. Bonds2

About (4aR)-6-[4-[(2-chloro-4-fluorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR)-6-[4-[(2-chloro-4-fluorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 139517760) has the molecular formula C20H23ClF3N3O3 and a molecular weight of 445.87 g/mol. Its IUPAC name is (4aR)-6-[4-[(2-chloro-4-fluorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR)-6-[4-[(2-chloro-4-fluorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID139517760
Molecular FormulaC20H23ClF3N3O3
Molecular Weight445.87 g/mol
Exact Mass445.14
IUPAC Name(4aR)-6-[4-[(2-chloro-4-fluorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CCC(C(F)(F)c4ccc(F)cc4Cl)CC3)C[C@H]2N1
InChIInChI=1S/C20H23ClF3N3O3/c21-15-9-13(22)1-2-14(15)20(23,24)12-3-6-26(7-4-12)19(29)27-8-5-17-16(10-27)25-18(28)11-30-17/h1-2,9,12,16-17H,3-8,10-11H2,(H,25,28)/t16-,17?/m1/s1
InChIKeyVXXWDDXKVRTFMN-TZHYSIJRSA-N
XLogP2.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR)-6-[4-[(2-chloro-4-fluorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Related Compounds

Magl-IN-19
CID 155141987
CID 146387008
CID 146387008
(4aR,8aS)-6-[3-[4-(2,4-dichlorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 156198715
US11802133, Example 19
CID 155160764
US11802133, Example 139
CID 155141985
US11802133, Example 14
CID 155160998
US11802133, Example 20
CID 146386973
US11802133, Example 33
CID 146381289
US11802133, Example 92
CID 146386912
US11802133, Example 100
CID 146386914
US11802133, Example 95
CID 146386919
US11802133, Example 99
CID 146386979

Frequently Asked Questions

What is the IUPAC name of (4aR)-6-[4-[(2-chloro-4-fluorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR)-6-[4-[(2-chloro-4-fluorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 139517760) is (4aR)-6-[4-[(2-chloro-4-fluorophenyl)-difluoromethyl]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)-6-[4-[(2-chloro-4-fluorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR)-6-[4-[(2-chloro-4-fluorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1COC2CCN(C(=O)N3CCC(C(F)(F)c4ccc(F)cc4Cl)CC3)C[C@H]2N1.
What is the InChIKey of (4aR)-6-[4-[(2-chloro-4-fluorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is VXXWDDXKVRTFMN-TZHYSIJRSA-N. The full InChI is InChI=1S/C20H23ClF3N3O3/c21-15-9-13(22)1-2-14(15)20(23,24)12-3-6-26(7-4-12)19(29)27-8-5-17-16(10-27)25-18(28)11-30-17/h1-2,9,12,16-17H,3-8,10-11H2,(H,25,28)/t16-,17?/m1/s1.
What are the key properties of (4aR)-6-[4-[(2-chloro-4-fluorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR)-6-[4-[(2-chloro-4-fluorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 445.87 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-[4-[(2-chloro-4-fluorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 139517760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).