(2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione

C18H13N3O2 — CID 101260426

IUPAC(2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione
SMILESO=C1c2ccccc2-n2c(nc3ccccc3c2=O)[C@@H]2CCN12
InChIInChI=1S/C18H13N3O2/c22-17-12-6-2-4-8-14(12)21-16(15-9-10-20(15)17)19-13-7-3-1-5-11(13)18(21)23/h1-8,15H,9-10H2/t15-/m0/s1
InChIKeySKAPGCZQIJLDIO-HNNXBMFYSA-N
MW303.32 g/mol
LogP2.29
Rot. Bonds

About (2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione

(2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione (PubChem CID 101260426) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione.

Molecular Properties

Compound Name(2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione
PubChem CID101260426
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name(2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione
SMILESO=C1c2ccccc2-n2c(nc3ccccc3c2=O)[C@@H]2CCN12
InChIInChI=1S/C18H13N3O2/c22-17-12-6-2-4-8-14(12)21-16(15-9-10-20(15)17)19-13-7-3-1-5-11(13)18(21)23/h1-8,15H,9-10H2/t15-/m0/s1
InChIKeySKAPGCZQIJLDIO-HNNXBMFYSA-N
XLogP2.29
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-3,11,19,21-tetrazaheptacyclo[17.10.0.02,11.04,9.012,17.020,28.022,27]nonacosa-2,4,6,8,12,14,16,20(28),22,24,26-undecaene-10,18-dione
CID 155931502
(7R)-7-hydroxy-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
CID 162931041
(2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione
CID 136707660
3-(5,13-dioxo-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepin-7-yl)propanamide
CID 162887957
6-(2-oxo-1,3-dihydroindol-3-yl)-6H-indolo[2,1-b]quinazolin-12-one
CID 147850768
9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-3-carbaldehyde
CID 13171281
3-cyclopentyl-2-(1-pyridin-4-ylpyrrolidin-2-yl)quinazolin-4-one
CID 126949917
(7R)-2,3-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
CID 139584272
(3R)-3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 776133
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
N-(2-cyclohexyl-4-oxoquinazolin-3-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 23988003
2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]-3-methylquinazolin-4-one
CID 126949331

Frequently Asked Questions

What is the IUPAC name of (2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione?
The IUPAC name of (2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione (CID 101260426) is (2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione.
What is the SMILES notation for (2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione?
The canonical SMILES for (2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione is O=C1c2ccccc2-n2c(nc3ccccc3c2=O)[C@@H]2CCN12.
What is the InChIKey of (2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione?
The InChIKey is SKAPGCZQIJLDIO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H13N3O2/c22-17-12-6-2-4-8-14(12)21-16(15-9-10-20(15)17)19-13-7-3-1-5-11(13)18(21)23/h1-8,15H,9-10H2/t15-/m0/s1.
What are the key properties of (2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione?
(2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione has a molecular weight of 303.32 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,13,21-triazapentacyclo[11.8.0.02,5.07,12.015,20]henicosa-1(21),7,9,11,15,17,19-heptaene-6,14-dione is sourced from PubChem (CID 101260426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).