9-[bis(2-methoxyethyl)amino]-6-chlorobenzo[a]phenoxazin-5-one

C22H21ClN2O4 — CID 18730942

IUPAC9-[bis(2-methoxyethyl)amino]-6-chlorobenzo[a]phenoxazin-5-one
SMILESCOCCN(CCOC)c1ccc2nc3c4ccccc4c(=O)c(Cl)c-3oc2c1
InChIInChI=1S/C22H21ClN2O4/c1-27-11-9-25(10-12-28-2)14-7-8-17-18(13-14)29-22-19(23)21(26)16-6-4-3-5-15(16)20(22)24-17/h3-8,13H,9-12H2,1-2H3
InChIKeySHJDHTFUGZMMIH-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.20
Rot. Bonds7

About 9-[bis(2-methoxyethyl)amino]-6-chlorobenzo[a]phenoxazin-5-one

9-[bis(2-methoxyethyl)amino]-6-chlorobenzo[a]phenoxazin-5-one (PubChem CID 18730942) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is 9-[bis(2-methoxyethyl)amino]-6-chlorobenzo[a]phenoxazin-5-one.

Molecular Properties

Compound Name9-[bis(2-methoxyethyl)amino]-6-chlorobenzo[a]phenoxazin-5-one
PubChem CID18730942
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name9-[bis(2-methoxyethyl)amino]-6-chlorobenzo[a]phenoxazin-5-one
SMILESCOCCN(CCOC)c1ccc2nc3c4ccccc4c(=O)c(Cl)c-3oc2c1
InChIInChI=1S/C22H21ClN2O4/c1-27-11-9-25(10-12-28-2)14-7-8-17-18(13-14)29-22-19(23)21(26)16-6-4-3-5-15(16)20(22)24-17/h3-8,13H,9-12H2,1-2H3
InChIKeySHJDHTFUGZMMIH-UHFFFAOYSA-N
XLogP4.20
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one
CID 14512391
CID 23443898
CID 23443898
9-(diethylamino)-5-oxo-N-phenylbenzo[a]phenoxazine-6-carboxamide
CID 18730904
7-(diethylamino)-1,4-difluoro-2-phenylphenoxazin-3-one
CID 15808261
6-chloropyrido[3,2-a]phenoxazin-5-one
CID 141389603
1,2,4-trichlorophenoxazin-3-one
CID 56606166
9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one
CID 155293659
5-(2-chlorophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine
CID 56661665
2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid
CID 70829235
7-butoxy-1,2-dimethoxy-4-methylphenoxazin-3-one
CID 90435281
1,2-dimethoxy-4-methyl-7-(trifluoromethyl)phenoxazin-3-one
CID 86270685
N-[9-(diethylamino)-6-[3-(2,4-dimethylphenoxy)propylamino]-5-oxobenzo[a]phenoxazin-1-yl]-2,3,4,5,6-pentafluorobenzamide
CID 21134638

Frequently Asked Questions

What is the IUPAC name of 9-[bis(2-methoxyethyl)amino]-6-chlorobenzo[a]phenoxazin-5-one?
The IUPAC name of 9-[bis(2-methoxyethyl)amino]-6-chlorobenzo[a]phenoxazin-5-one (CID 18730942) is 9-[bis(2-methoxyethyl)amino]-6-chlorobenzo[a]phenoxazin-5-one.
What is the SMILES notation for 9-[bis(2-methoxyethyl)amino]-6-chlorobenzo[a]phenoxazin-5-one?
The canonical SMILES for 9-[bis(2-methoxyethyl)amino]-6-chlorobenzo[a]phenoxazin-5-one is COCCN(CCOC)c1ccc2nc3c4ccccc4c(=O)c(Cl)c-3oc2c1.
What is the InChIKey of 9-[bis(2-methoxyethyl)amino]-6-chlorobenzo[a]phenoxazin-5-one?
The InChIKey is SHJDHTFUGZMMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-27-11-9-25(10-12-28-2)14-7-8-17-18(13-14)29-22-19(23)21(26)16-6-4-3-5-15(16)20(22)24-17/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 9-[bis(2-methoxyethyl)amino]-6-chlorobenzo[a]phenoxazin-5-one?
9-[bis(2-methoxyethyl)amino]-6-chlorobenzo[a]phenoxazin-5-one has a molecular weight of 412.87 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[bis(2-methoxyethyl)amino]-6-chlorobenzo[a]phenoxazin-5-one is sourced from PubChem (CID 18730942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).