(1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride

C14H18ClN3O2 — CID 122458196

IUPAC(1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride
SMILES[Cl-].c1ccc2c3n(nc2c1)CCO[C@@H]3[C@@H]1COCC[NH2+]1
InChIInChI=1S/C14H17N3O2.ClH/c1-2-4-11-10(3-1)13-14(12-9-18-7-5-15-12)19-8-6-17(13)16-11;/h1-4,12,14-15H,5-9H2;1H/t12-,14+;/m0./s1
InChIKeyPEDSCPIETFMESR-DSHXVJGRSA-N
MW295.77 g/mol
LogP-2.93
Rot. Bonds1

About (1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride

(1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride (PubChem CID 122458196) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is (1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride.

Molecular Properties

Compound Name(1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride
PubChem CID122458196
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name(1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride
SMILES[Cl-].c1ccc2c3n(nc2c1)CCO[C@@H]3[C@@H]1COCC[NH2+]1
InChIInChI=1S/C14H17N3O2.ClH/c1-2-4-11-10(3-1)13-14(12-9-18-7-5-15-12)19-8-6-17(13)16-11;/h1-4,12,14-15H,5-9H2;1H/t12-,14+;/m0./s1
InChIKeyPEDSCPIETFMESR-DSHXVJGRSA-N
XLogP-2.93
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 5-2.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride?
The IUPAC name of (1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride (CID 122458196) is (1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride.
What is the SMILES notation for (1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride?
The canonical SMILES for (1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride is [Cl-].c1ccc2c3n(nc2c1)CCO[C@@H]3[C@@H]1COCC[NH2+]1.
What is the InChIKey of (1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride?
The InChIKey is PEDSCPIETFMESR-DSHXVJGRSA-N. The full InChI is InChI=1S/C14H17N3O2.ClH/c1-2-4-11-10(3-1)13-14(12-9-18-7-5-15-12)19-8-6-17(13)16-11;/h1-4,12,14-15H,5-9H2;1H/t12-,14+;/m0./s1.
What are the key properties of (1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride?
(1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride has a molecular weight of 295.77 g/mol, XLogP of -2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride is sourced from PubChem (CID 122458196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).