6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one

C17H16N4O — CID 21201461

IUPAC6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
SMILESNc1cc2c3c(c1)C(c1ccccc1)=NC(N)C(=O)N3CC2
InChIInChI=1S/C17H16N4O/c18-12-8-11-6-7-21-15(11)13(9-12)14(20-16(19)17(21)22)10-4-2-1-3-5-10/h1-5,8-9,16H,6-7,18-19H2
InChIKeyHPXAUSKCFMFNEW-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.29
Rot. Bonds1

About 6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one

6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one (PubChem CID 21201461) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one.

Molecular Properties

Compound Name6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
PubChem CID21201461
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
SMILESNc1cc2c3c(c1)C(c1ccccc1)=NC(N)C(=O)N3CC2
InChIInChI=1S/C17H16N4O/c18-12-8-11-6-7-21-15(11)13(9-12)14(20-16(19)17(21)22)10-4-2-1-3-5-10/h1-5,8-9,16H,6-7,18-19H2
InChIKeyHPXAUSKCFMFNEW-UHFFFAOYSA-N
XLogP1.29
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(11R)-11-amino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
CID 10084879
N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyrazine-2-carboxamide
CID 54181031
N-(6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)piperazine-2-carboxamide
CID 10111845
6-amino-11-(5-chloro-2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
CID 21201456
4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-5-chloro-2-methoxybenzamide
CID 15384036
2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 11069607
4-amino-3,5-dichloro-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 10648358
2-hydroxyethyl 11-benzamido-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraene-6-carboxylate
CID 18714939
4-fluoro-N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 70108759
3-amino-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 18969010
3-amino-1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 142254857
3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22135258

Frequently Asked Questions

What is the IUPAC name of 6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
The IUPAC name of 6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one (CID 21201461) is 6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one.
What is the SMILES notation for 6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
The canonical SMILES for 6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one is Nc1cc2c3c(c1)C(c1ccccc1)=NC(N)C(=O)N3CC2.
What is the InChIKey of 6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
The InChIKey is HPXAUSKCFMFNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c18-12-8-11-6-7-21-15(11)13(9-12)14(20-16(19)17(21)22)10-4-2-1-3-5-10/h1-5,8-9,16H,6-7,18-19H2.
What are the key properties of 6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one has a molecular weight of 292.34 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-diamino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one is sourced from PubChem (CID 21201461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).