10-(3-nitroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C20H11N3O4 — CID 1115343

IUPAC10-(3-nitroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESO=C1c2ccccc2-c2onc3ccc(Nc4cccc([N+](=O)[O-])c4)c1c23
InChIInChI=1S/C20H11N3O4/c24-19-13-6-1-2-7-14(13)20-18-16(22-27-20)9-8-15(17(18)19)21-11-4-3-5-12(10-11)23(25)26/h1-10,21H
InChIKeyRVRQMSRMIWJIDY-UHFFFAOYSA-N
MW357.33 g/mol
LogP4.69
Rot. Bonds3

About 10-(3-nitroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

10-(3-nitroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 1115343) has the molecular formula C20H11N3O4 and a molecular weight of 357.33 g/mol. Its IUPAC name is 10-(3-nitroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

Compound Name10-(3-nitroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID1115343
Molecular FormulaC20H11N3O4
Molecular Weight357.33 g/mol
Exact Mass357.07
IUPAC Name10-(3-nitroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESO=C1c2ccccc2-c2onc3ccc(Nc4cccc([N+](=O)[O-])c4)c1c23
InChIInChI=1S/C20H11N3O4/c24-19-13-6-1-2-7-14(13)20-18-16(22-27-20)9-8-15(17(18)19)21-11-4-3-5-12(10-11)23(25)26/h1-10,21H
InChIKeyRVRQMSRMIWJIDY-UHFFFAOYSA-N
XLogP4.69
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitroanilino)anthracene-9,10-dione
CID 631257
3-[[12-[(3R)-3-[4-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid
CID 157487336
3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid
CID 159275996
4-(3-nitroanilino)quinolin-7-ol
CID 137246319
10-(3-fluoroanilino)-12-morpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 4534231
2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid
CID 158404806
2-[[3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid
CID 159996472
1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione
CID 22759166
10-(3-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 3647737
ethyl 3-[(8-oxo-12-pyrrolidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate
CID 3618158
[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 3648997
12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 134148693

Frequently Asked Questions

What is the IUPAC name of 10-(3-nitroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The IUPAC name of 10-(3-nitroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 1115343) is 10-(3-nitroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.
What is the SMILES notation for 10-(3-nitroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The canonical SMILES for 10-(3-nitroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is O=C1c2ccccc2-c2onc3ccc(Nc4cccc([N+](=O)[O-])c4)c1c23.
What is the InChIKey of 10-(3-nitroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The InChIKey is RVRQMSRMIWJIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O4/c24-19-13-6-1-2-7-14(13)20-18-16(22-27-20)9-8-15(17(18)19)21-11-4-3-5-12(10-11)23(25)26/h1-10,21H.
What are the key properties of 10-(3-nitroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
10-(3-nitroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 357.33 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-nitroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 1115343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).