[(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

C23H25ClN4O4 — CID 99730707

About [(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

[(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 99730707) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is [(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
• PubChem CID: 99730707
• Molecular Formula: C23H25ClN4O4
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.16
• IUPAC Name: [(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
• SMILES: O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@@H]12)N1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C23H25ClN4O4/c24-17-2-1-3-18(14-17)25-6-8-26(9-7-25)23(29)20-13-16-12-19(28(30)31)4-5-21(16)27-10-11-32-15-22(20)27/h1-5,12,14,20,22H,6-11,13,15H2/t20-,22-/m0/s1
• InChIKey: MFULCQCVIJTSGD-UNMCSNQZSA-N
• XLogP: 2.97
• TPSA: 79.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?

The IUPAC name of [(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (CID 99730707) is [(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@@H]12)N1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of [(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?

The InChIKey is MFULCQCVIJTSGD-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c24-17-2-1-3-18(14-17)25-6-8-26(9-7-25)23(29)20-13-16-12-19(28(30)31)4-5-21(16)27-10-11-32-15-22(20)27/h1-5,12,14,20,22H,6-11,13,15H2/t20-,22-/m0/s1.

What are the key properties of [(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?

[(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 456.93 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 99730707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).