(4aR,8aS)-6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C19H25ClN4O3 — CID 155160981

IUPAC(4aR,8aS)-6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)C[C@H]2N1
InChIInChI=1S/C19H25ClN4O3/c20-15-3-1-14(2-4-15)11-22-7-9-23(10-8-22)19(26)24-6-5-17-16(12-24)21-18(25)13-27-17/h1-4,16-17H,5-13H2,(H,21,25)/t16-,17+/m1/s1
InChIKeyRDCMJHGEDNSRQR-SJORKVTESA-N
MW392.89 g/mol
LogP1.17
Rot. Bonds2

About (4aR,8aS)-6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 155160981) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[(4-chlorophenyl)methyl]piperazine-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-chlorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID155160981
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Name(4aR,8aS)-6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)C[C@H]2N1
InChIInChI=1S/C19H25ClN4O3/c20-15-3-1-14(2-4-15)11-22-7-9-23(10-8-22)19(26)24-6-5-17-16(12-24)21-18(25)13-27-17/h1-4,16-17H,5-13H2,(H,21,25)/t16-,17+/m1/s1
InChIKeyRDCMJHGEDNSRQR-SJORKVTESA-N
XLogP1.17
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11802133, Example 21
CID 146380930
US11802133, Example 33
CID 146381289
US11802133, Example 99
CID 146386979
US11802133, Example 10
CID 155160826
4-[(4-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazine-1-carboxamide
CID 42924644
(4aS,8aS)-N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxamide
CID 128620945
6-[4-[Bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139510054
(4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517534
6-[3-[4-(4-Chloro-2-fluorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517562
(4aR)-6-[4-[(4-chlorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517758
(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
(4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517801

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[(4-chlorophenyl)methyl]piperazine-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-chlorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 155160981) is (4aR,8aS)-6-[4-[(4-chlorophenyl)methyl]piperazine-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-chlorophenyl)methyl]piperazine-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-chlorophenyl)methyl]piperazine-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)N3CCN(Cc4ccc(Cl)cc4)CC3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is RDCMJHGEDNSRQR-SJORKVTESA-N. The full InChI is InChI=1S/C19H25ClN4O3/c20-15-3-1-14(2-4-15)11-22-7-9-23(10-8-22)19(26)24-6-5-17-16(12-24)21-18(25)13-27-17/h1-4,16-17H,5-13H2,(H,21,25)/t16-,17+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 392.89 g/mol, XLogP of 1.17, 2 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-chlorophenyl)methyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 155160981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).