3-(10-methylphenothiazin-2-yl)-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol

C21H24N2O2S — CID 86276222

IUPAC3-(10-methylphenothiazin-2-yl)-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol
SMILESCN1c2ccccc2Sc2ccc(C3(O)CN4CCCCC4CO3)cc21
InChIInChI=1S/C21H24N2O2S/c1-22-17-7-2-3-8-19(17)26-20-10-9-15(12-18(20)22)21(24)14-23-11-5-4-6-16(23)13-25-21/h2-3,7-10,12,16,24H,4-6,11,13-14H2,1H3
InChIKeyVAPWSXKEANDDSP-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.95
Rot. Bonds1

About 3-(10-methylphenothiazin-2-yl)-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol

3-(10-methylphenothiazin-2-yl)-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol (PubChem CID 86276222) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-(10-methylphenothiazin-2-yl)-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol.

Molecular Properties

Compound Name3-(10-methylphenothiazin-2-yl)-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol
PubChem CID86276222
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name3-(10-methylphenothiazin-2-yl)-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol
SMILESCN1c2ccccc2Sc2ccc(C3(O)CN4CCCCC4CO3)cc21
InChIInChI=1S/C21H24N2O2S/c1-22-17-7-2-3-8-19(17)26-20-10-9-15(12-18(20)22)21(24)14-23-11-5-4-6-16(23)13-25-21/h2-3,7-10,12,16,24H,4-6,11,13-14H2,1H3
InChIKeyVAPWSXKEANDDSP-UHFFFAOYSA-N
XLogP3.95
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(10-methylphenothiazin-2-yl)-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol?
The IUPAC name of 3-(10-methylphenothiazin-2-yl)-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol (CID 86276222) is 3-(10-methylphenothiazin-2-yl)-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol.
What is the SMILES notation for 3-(10-methylphenothiazin-2-yl)-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol?
The canonical SMILES for 3-(10-methylphenothiazin-2-yl)-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol is CN1c2ccccc2Sc2ccc(C3(O)CN4CCCCC4CO3)cc21.
What is the InChIKey of 3-(10-methylphenothiazin-2-yl)-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol?
The InChIKey is VAPWSXKEANDDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-22-17-7-2-3-8-19(17)26-20-10-9-15(12-18(20)22)21(24)14-23-11-5-4-6-16(23)13-25-21/h2-3,7-10,12,16,24H,4-6,11,13-14H2,1H3.
What are the key properties of 3-(10-methylphenothiazin-2-yl)-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol?
3-(10-methylphenothiazin-2-yl)-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol has a molecular weight of 368.50 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-methylphenothiazin-2-yl)-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol is sourced from PubChem (CID 86276222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).