11-amino-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraen-3-one

C16H18N2O — CID 59168384

IUPAC11-amino-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraen-3-one
SMILESNc1cc2c3c(c1)c1c(n3CCC2)C(=O)CCCC1
InChIInChI=1S/C16H18N2O/c17-11-8-10-4-3-7-18-15(10)13(9-11)12-5-1-2-6-14(19)16(12)18/h8-9H,1-7,17H2
InChIKeyBBLHUWOHAXFXIY-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.08
Rot. Bonds

About 11-amino-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraen-3-one

11-amino-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraen-3-one (PubChem CID 59168384) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 11-amino-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraen-3-one.

Molecular Properties

Compound Name11-amino-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraen-3-one
PubChem CID59168384
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name11-amino-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraen-3-one
SMILESNc1cc2c3c(c1)c1c(n3CCC2)C(=O)CCCC1
InChIInChI=1S/C16H18N2O/c17-11-8-10-4-3-7-18-15(10)13(9-11)12-5-1-2-6-14(19)16(12)18/h8-9H,1-7,17H2
InChIKeyBBLHUWOHAXFXIY-UHFFFAOYSA-N
XLogP3.08
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 2786883
4-tert-butyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-amine
CID 167114083
1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene;11-nitro-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene
CID 157089064
2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 117275588
4-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 10679284
(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)hydrazine
CID 116983493
4-methyl-7-morpholin-4-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 5300960
7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 23346097
1-(5-amino-2,3-dimethylphenyl)pyrrolidin-2-one
CID 13062320
1-(5-amino-2-fluorophenyl)pyrrolidin-2-one
CID 16771885
6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 116983494
N-(3-amino-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 130012074

Frequently Asked Questions

What is the IUPAC name of 11-amino-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraen-3-one?
The IUPAC name of 11-amino-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraen-3-one (CID 59168384) is 11-amino-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraen-3-one.
What is the SMILES notation for 11-amino-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraen-3-one?
The canonical SMILES for 11-amino-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraen-3-one is Nc1cc2c3c(c1)c1c(n3CCC2)C(=O)CCCC1.
What is the InChIKey of 11-amino-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraen-3-one?
The InChIKey is BBLHUWOHAXFXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c17-11-8-10-4-3-7-18-15(10)13(9-11)12-5-1-2-6-14(19)16(12)18/h8-9H,1-7,17H2.
What are the key properties of 11-amino-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraen-3-one?
11-amino-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraen-3-one has a molecular weight of 254.33 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-1-azatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraen-3-one is sourced from PubChem (CID 59168384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).