7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one

C21H21N3OS — CID 170982120

IUPAC7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one
SMILESO=c1ccc2nc3ccc(N4C[C@H]5CC[C@@H](C4)N5C4CC4)cc3sc-2c1
InChIInChI=1S/C21H21N3OS/c25-17-6-8-19-21(10-17)26-20-9-14(5-7-18(20)22-19)23-11-15-3-4-16(12-23)24(15)13-1-2-13/h5-10,13,15-16H,1-4,11-12H2/t15-,16+
InChIKeyWZXOJMQGDAMGSG-IYBDPMFKSA-N
MW363.49 g/mol
LogP3.58
Rot. Bonds2

About 7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one

7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one (PubChem CID 170982120) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one.

Molecular Properties

Compound Name7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one
PubChem CID170982120
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one
SMILESO=c1ccc2nc3ccc(N4C[C@H]5CC[C@@H](C4)N5C4CC4)cc3sc-2c1
InChIInChI=1S/C21H21N3OS/c25-17-6-8-19-21(10-17)26-20-9-14(5-7-18(20)22-19)23-11-15-3-4-16(12-23)24(15)13-1-2-13/h5-10,13,15-16H,1-4,11-12H2/t15-,16+
InChIKeyWZXOJMQGDAMGSG-IYBDPMFKSA-N
XLogP3.58
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one with MolForge

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Related Compounds

7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane
CID 171553806
7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one
CID 170982103
7-methylsulfanylphenothiazin-3-one
CID 86104223
dimethyl-(7-thiomorpholin-4-ylphenothiazin-3-ylidene)azanium
CID 10026339
hexane;phenothiazin-3-one
CID 170982113
3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine
CID 3655944
7-(azetidin-1-yl)-2-propylphenothiazin-3-one
CID 134318200
7-piperidin-1-yl-2-propylphenothiazin-3-one
CID 134318187
4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one
CID 168688400
1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712451
phenothiazin-3-ylideneazanium
CID 88897995
1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692377

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one?
The IUPAC name of 7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one (CID 170982120) is 7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one.
What is the SMILES notation for 7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one?
The canonical SMILES for 7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one is O=c1ccc2nc3ccc(N4C[C@H]5CC[C@@H](C4)N5C4CC4)cc3sc-2c1.
What is the InChIKey of 7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one?
The InChIKey is WZXOJMQGDAMGSG-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H21N3OS/c25-17-6-8-19-21(10-17)26-20-9-14(5-7-18(20)22-19)23-11-15-3-4-16(12-23)24(15)13-1-2-13/h5-10,13,15-16H,1-4,11-12H2/t15-,16+.
What are the key properties of 7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one?
7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one has a molecular weight of 363.49 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one is sourced from PubChem (CID 170982120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).