1-[(5aR,10bS)-9-nitro-5-phenyl-4,5,5a,6,10b,11-hexahydro-1H-oxazino[4,5-b]carbazol-3-yl]ethanone

C22H21N3O4 — CID 100936226

IUPAC1-[(5aR,10bS)-9-nitro-5-phenyl-4,5,5a,6,10b,11-hexahydro-1H-oxazino[4,5-b]carbazol-3-yl]ethanone
SMILESCC(=O)N1CC2=C(CO1)C[C@H]1c3cc([N+](=O)[O-])ccc3N[C@H]1C2c1ccccc1
InChIInChI=1S/C22H21N3O4/c1-13(26)24-11-19-15(12-29-24)9-18-17-10-16(25(27)28)7-8-20(17)23-22(18)21(19)14-5-3-2-4-6-14/h2-8,10,18,21-23H,9,11-12H2,1H3/t18-,21?,22+/m0/s1
InChIKeyCXADPCIQEKMPGR-IDTFUIECSA-N
MW391.43 g/mol
LogP3.75
Rot. Bonds2

About 1-[(5aR,10bS)-9-nitro-5-phenyl-4,5,5a,6,10b,11-hexahydro-1H-oxazino[4,5-b]carbazol-3-yl]ethanone

1-[(5aR,10bS)-9-nitro-5-phenyl-4,5,5a,6,10b,11-hexahydro-1H-oxazino[4,5-b]carbazol-3-yl]ethanone (PubChem CID 100936226) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-[(5aR,10bS)-9-nitro-5-phenyl-4,5,5a,6,10b,11-hexahydro-1H-oxazino[4,5-b]carbazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(5aR,10bS)-9-nitro-5-phenyl-4,5,5a,6,10b,11-hexahydro-1H-oxazino[4,5-b]carbazol-3-yl]ethanone
PubChem CID100936226
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name1-[(5aR,10bS)-9-nitro-5-phenyl-4,5,5a,6,10b,11-hexahydro-1H-oxazino[4,5-b]carbazol-3-yl]ethanone
SMILESCC(=O)N1CC2=C(CO1)C[C@H]1c3cc([N+](=O)[O-])ccc3N[C@H]1C2c1ccccc1
InChIInChI=1S/C22H21N3O4/c1-13(26)24-11-19-15(12-29-24)9-18-17-10-16(25(27)28)7-8-20(17)23-22(18)21(19)14-5-3-2-4-6-14/h2-8,10,18,21-23H,9,11-12H2,1H3/t18-,21?,22+/m0/s1
InChIKeyCXADPCIQEKMPGR-IDTFUIECSA-N
XLogP3.75
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,10bS)-9-nitro-5-phenyl-4,5,5a,6,10b,11-hexahydro-1H-oxazino[4,5-b]carbazol-3-yl]ethanone?
The IUPAC name of 1-[(5aR,10bS)-9-nitro-5-phenyl-4,5,5a,6,10b,11-hexahydro-1H-oxazino[4,5-b]carbazol-3-yl]ethanone (CID 100936226) is 1-[(5aR,10bS)-9-nitro-5-phenyl-4,5,5a,6,10b,11-hexahydro-1H-oxazino[4,5-b]carbazol-3-yl]ethanone.
What is the SMILES notation for 1-[(5aR,10bS)-9-nitro-5-phenyl-4,5,5a,6,10b,11-hexahydro-1H-oxazino[4,5-b]carbazol-3-yl]ethanone?
The canonical SMILES for 1-[(5aR,10bS)-9-nitro-5-phenyl-4,5,5a,6,10b,11-hexahydro-1H-oxazino[4,5-b]carbazol-3-yl]ethanone is CC(=O)N1CC2=C(CO1)C[C@H]1c3cc([N+](=O)[O-])ccc3N[C@H]1C2c1ccccc1.
What is the InChIKey of 1-[(5aR,10bS)-9-nitro-5-phenyl-4,5,5a,6,10b,11-hexahydro-1H-oxazino[4,5-b]carbazol-3-yl]ethanone?
The InChIKey is CXADPCIQEKMPGR-IDTFUIECSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-13(26)24-11-19-15(12-29-24)9-18-17-10-16(25(27)28)7-8-20(17)23-22(18)21(19)14-5-3-2-4-6-14/h2-8,10,18,21-23H,9,11-12H2,1H3/t18-,21?,22+/m0/s1.
What are the key properties of 1-[(5aR,10bS)-9-nitro-5-phenyl-4,5,5a,6,10b,11-hexahydro-1H-oxazino[4,5-b]carbazol-3-yl]ethanone?
1-[(5aR,10bS)-9-nitro-5-phenyl-4,5,5a,6,10b,11-hexahydro-1H-oxazino[4,5-b]carbazol-3-yl]ethanone has a molecular weight of 391.43 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,10bS)-9-nitro-5-phenyl-4,5,5a,6,10b,11-hexahydro-1H-oxazino[4,5-b]carbazol-3-yl]ethanone is sourced from PubChem (CID 100936226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).