6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one

C21H14N2O2S — CID 21014604

IUPAC6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
SMILESO=C1c2c(NCOc3ccccc3)cccc2-c2nsc3cccc1c23
InChIInChI=1S/C21H14N2O2S/c24-21-15-9-5-11-17-19(15)20(23-26-17)14-8-4-10-16(18(14)21)22-12-25-13-6-2-1-3-7-13/h1-11,22H,12H2
InChIKeyNFFCHYKTVRVLMG-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.96
Rot. Bonds4

About 6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one

6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one (PubChem CID 21014604) has the molecular formula C21H14N2O2S and a molecular weight of 358.42 g/mol. Its IUPAC name is 6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one.

Molecular Properties

Compound Name6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
PubChem CID21014604
Molecular FormulaC21H14N2O2S
Molecular Weight358.42 g/mol
Exact Mass358.08
IUPAC Name6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
SMILESO=C1c2c(NCOc3ccccc3)cccc2-c2nsc3cccc1c23
InChIInChI=1S/C21H14N2O2S/c24-21-15-9-5-11-17-19(15)20(23-26-17)14-8-4-10-16(18(14)21)22-12-25-13-6-2-1-3-7-13/h1-11,22H,12H2
InChIKeyNFFCHYKTVRVLMG-UHFFFAOYSA-N
XLogP4.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-6-yl)propanamide
CID 10154483
15-methyl-10-[(4-methylphenoxy)methylamino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
CID 20810847
6-(dimethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)benzamide
CID 160958094
6-(methoxyamino)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
CID 142045104
N-(8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl)pyridine-3-carboxamide
CID 86209041
N-(phenoxymethyl)thiohydroxylamine
CID 126590896
N-(7-oxobenzo[e]perimidin-8-yl)benzamide
CID 21235686
1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride
CID 131875153
1,5-bis(2-piperidin-1-ylethylamino)anthracene-9,10-dione
CID 14320115
1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione
CID 154105166
2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid
CID 135183133
9,10-dioxo-N-(2-phenoxyethyl)anthracene-1-sulfonamide
CID 3855904

Frequently Asked Questions

What is the IUPAC name of 6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
The IUPAC name of 6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one (CID 21014604) is 6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one.
What is the SMILES notation for 6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
The canonical SMILES for 6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one is O=C1c2c(NCOc3ccccc3)cccc2-c2nsc3cccc1c23.
What is the InChIKey of 6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
The InChIKey is NFFCHYKTVRVLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2S/c24-21-15-9-5-11-17-19(15)20(23-26-17)14-8-4-10-16(18(14)21)22-12-25-13-6-2-1-3-7-13/h1-11,22H,12H2.
What are the key properties of 6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one has a molecular weight of 358.42 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenoxymethylamino)-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one is sourced from PubChem (CID 21014604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).