(1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C16H17N3O3 — CID 100920211

IUPAC(1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCC(=O)N1c2ccccc2[C@H]2C[C@@H]3C(=O)N[C@@H](C)C(=O)N3[C@H]21
InChIInChI=1S/C16H17N3O3/c1-8-16(22)19-13(14(21)17-8)7-11-10-5-3-4-6-12(10)18(9(2)20)15(11)19/h3-6,8,11,13,15H,7H2,1-2H3,(H,17,21)/t8-,11+,13+,15+/m0/s1
InChIKeyLNJNBHIQUYACOZ-DGFVYPATSA-N
MW299.33 g/mol
LogP0.58
Rot. Bonds

About (1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 100920211) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID100920211
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCC(=O)N1c2ccccc2[C@H]2C[C@@H]3C(=O)N[C@@H](C)C(=O)N3[C@H]21
InChIInChI=1S/C16H17N3O3/c1-8-16(22)19-13(14(21)17-8)7-11-10-5-3-4-6-12(10)18(9(2)20)15(11)19/h3-6,8,11,13,15H,7H2,1-2H3,(H,17,21)/t8-,11+,13+,15+/m0/s1
InChIKeyLNJNBHIQUYACOZ-DGFVYPATSA-N
XLogP0.58
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione with MolForge

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Related Compounds

(1R,7S,9S)-16-acetyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 100920208
1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone
CID 101425318
1-(1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone
CID 146675585
1-acetyl-2-methyl-3,4-dihydro-2H-quinoline-4-carbaldehyde
CID 102567879
1-(2-hydroxy-3,4,4a,9a-tetrahydro-2H-pyrano[2,3-b]indol-9-yl)ethanone
CID 12009231
2-(5-acetyl-6H-phenanthridin-6-yl)cyclopentan-1-one
CID 23118687
1-[(1aS,2S,7bS)-2-methyl-2,7b-dihydro-1aH-oxireno[2,3-c]quinolin-3-yl]ethanone
CID 124630057
1-(2-methyl-2,7b-dihydro-1aH-oxireno[2,3-c]quinolin-3-yl)ethanone
CID 15181609
1-[(3S)-3-methyl-2,3-dihydroindazol-1-yl]ethanone
CID 163554942
1-(6-hydroxy-6H-phenanthridin-5-yl)ethanone
CID 14452374
1-[(1S)-1-methoxy-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]ethanone
CID 154720240
(1R,4S,7S,9R)-4,9-dimethyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 174358487

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 100920211) is (1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is CC(=O)N1c2ccccc2[C@H]2C[C@@H]3C(=O)N[C@@H](C)C(=O)N3[C@H]21.
What is the InChIKey of (1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is LNJNBHIQUYACOZ-DGFVYPATSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-8-16(22)19-13(14(21)17-8)7-11-10-5-3-4-6-12(10)18(9(2)20)15(11)19/h3-6,8,11,13,15H,7H2,1-2H3,(H,17,21)/t8-,11+,13+,15+/m0/s1.
What are the key properties of (1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 299.33 g/mol, XLogP of 0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 100920211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).